Molecule Details

JUA-UNI-b93289a4-3 View Submission
CCC(=O)NCc1ccccc1S(=O)(=O)NC
Molecular Properties
SMILES:
CCC(=O)NCc1ccccc1S(=O)(=O)NC
MW: 256.327
Fraction sp3: 0.36
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 75.27
cLogP: 0.6209
Covalent Warhead: ✗
Covalent Fragment: ✔️

Hetero_hetero

CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-b93289a4-2
0.706

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.686

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.483

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.368

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.368

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.357

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.357

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.357

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CCC(=O)NCc1ccccc1CN1CCN(C(=O)CN2CCN(C(=O)C(F)CC)CC2)CC1

JON-UIO-066ce08b-15
0.310

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.292

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.291

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.283

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.280

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.280

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.280

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O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.274

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.271

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.269

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.264

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.264

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.263

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.260

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CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1

FRA-BIO-8bf1eac9-3
0.259

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.258

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.258

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.258

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O=C(CC1CS(=O)(=O)C=N1)NCc1ccccc1Cl

MAK-UNK-942dcb71-8
0.257

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O=C(CC1C=NS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-942dcb71-7
0.253

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CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12

ANT-OPE-6a16a9ad-2
0.253

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.250

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.247

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.247

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.246

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2C)c2cccnc21

MAR-TRE-74c6519b-78
0.244

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CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.244

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NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.243

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.243

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.242

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CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1

VIJ-CYC-1a381570-11
0.242

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-33
0.241

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O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.241

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.239

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.237

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.236

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.236

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.236

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.236

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.236

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CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.236

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.235

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CCC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-b93289a4-1
0.235

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.234

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.234

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.234

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COCc1ccccc1CNS(=O)(=O)c1c(C)sc(C)c1C

JAR-KUA-41bd5a3d-12
0.233

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-95
0.233

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.233

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Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.231

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.231

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-99
0.230

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.228

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.228

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.228

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.227

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-9
0.227

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.226

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.226

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Cn1ncc(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)n1

ALP-POS-d7944b10-18
0.225

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.225

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.225

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N#Cc1ccccc1CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-46
0.225

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CSc1ccccc1S(=O)(=O)NCc1cc(S(N)(=O)=O)ccc1F

WIL-UNI-1faa9b10-22
0.225

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NC(=O)c1cc(NC(=O)C(=O)NCc2ccccc2F)ccc1F

WIL-UNI-1faa9b10-28
0.225

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.225

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2OC)c2cccnc21

MAR-TRE-d0525fbf-43
0.225

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CNS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-17
0.225

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.224

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Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.224

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.224

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.222

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C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.222

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O=S(=O)(NCCc1ccncc1)c1ccccc1F

IND-SYN-8bc6954a-2
0.222

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CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.222

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.222

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COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.221

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CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.221

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.221

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.221

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.221

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-2
0.220

View
CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc3n12

MAR-TRE-74c6519b-9
0.219

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CCN(C)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-7
0.219

View
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-55
0.218

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.218

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.218

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.218

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.218

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.218

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.217

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.217

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Discussion:

Contributor: Juan Salamanca Viloria, Universidad de Barcelona in collaboration with the Medicinal Chemistry Research Group, RCNS, Budapest - Sat, 25 Apr 2020 10:32:52 +0000