Molecule Details

FAB-NA_-a0010840-1 View Submission
N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1
Molecular Properties
SMILES:
N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1
MW: 510.985
Fraction sp3: 0.37
HBA: 10
HBD: 2
Rotatable Bonds: 6
TPSA: 178.26
cLogP: 0.47698
Covalent Warhead: ✔️
Covalent Fragment: ✔️

charged oxygen or sulfur atoms

Cations

Activated double bonds (3)

Filter22_sulfonium_salt

Filter88_ene_sulfone

aniline

quaternary

Tri_Pentavalent_S

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

View
O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8

View

N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1

FAB-NA_-a0010840-3
0.418

View
N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.389

View
O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.340

View
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.339

View
O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.337

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.333

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.330

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.320

View
O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.320

View
O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-1
0.314

View
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.307

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.305

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1

THO-SYG-98fc3427-8
0.304

View
Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.304

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1

THO-SYG-98fc3427-9
0.299

View
O=C(CCl)N(c1ccc(-c2ccc3oc4ccc5ccccc5c4c3c2)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-5
0.283

View
O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-10
0.280

View
O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1

SEL-UNI-49ab05bd-2
0.278

View
O=C(CCl)N(c1ccc(CO)c(CCc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-11
0.275

View
O=C(CCl)N(c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-3
0.271

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.271

View
O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.267

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1

SAL-INS-1c7a5a55-7
0.259

View
Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.257

View
O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-8
0.254

View
O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.252

View
Nc1cncc(NC(=O)c2ccc(N3CCC(CN(C(=O)CCl)C4C=CS(=O)(=O)C4)OCN3C(=O)CCl)cn2)c1

SEL-UNI-49ab05bd-1
0.250

View
Cc1c(N)cncc1NC(=O)CC(c1ccsc1)C1C=C(N(C(=O)CCl)C2C=CS(=O)(=O)C2)C=CN1C(=O)CCl

SEL-UNI-49ab05bd-3
0.250

View
Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.241

View
CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.236

View
N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.234

View
O=C(CCl)N1CCC(C(=O)N(CC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c2ccc3ccccc3c2)CC1

SAD-SAT-9a6c5cf3-8
0.232

View
Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.227

View
CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.227

View
CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C

SEL-UNI-8426c22c-1
0.225

View
CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.224

View
O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.222

View
N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.221

View
CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2ccsc2)CC1

MAK-UNK-902cc841-6
0.220

View
CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.215

View
CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.213

View
N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.212

View
N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.212

View
C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1

SAD-SAT-f0a2747f-3
0.211

View
CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12

NIR-THE-ed286faa-2
0.204

View
CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.204

View
NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.202

View
N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.200

View
O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.196

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.196

View
CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.195

View
CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.194

View
O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-65
0.194

View
N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.194

View
CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.193

View
N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1

MAR-TRE-74c6519b-44
0.192

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.192

View
N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.192

View
CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.192

View
O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.192

View
O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-70
0.192

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.191

View
CCOC(=O)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-17
0.190

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.189

View
O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1

IAN-BAS-b0010df8-1
0.189

View
Cc1cc(CC(O)C(=O)NCCCOCC2CN(c3ccc(C#N)cn3)CCC2O)no1

JAC-SHE-cfe9e938-1
0.189

View
CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.189

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.189

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.189

View
CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.188

View
CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.188

View
CCOC(=O)CCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-48
0.187

View
C=CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-8
0.187

View
N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.186

View
C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.186

View
Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-6
0.186

View
N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.186

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.185

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccncc1=O

NJA-MAN-00c90aa2-64
0.185

View
Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.184

View
CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.184

View
CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31
0.184

View
O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-25
0.184

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.183

View
CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.183

View
O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.183

View
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1

DAR-DIA-3e9bbd81-8
0.182

View
O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-18
0.181

View
O=C(CSc1ccccn1)N(c1cnsn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-40
0.181

View
O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-69
0.181

View
O=C(CSc1ccccn1)N(c1cnon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-36
0.181

View
CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.181

View
N#Cc1ccc(C2=NCc3[nH]cnc3C(N3CCN(C(=O)CCl)CC3)C2)cc1

FAB-UNK-2931f40a-1
0.180

View
N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.180

View
O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.180

View
N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.180

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.180

View
O=C(CSc1ccccn1)N(c1cnc[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-9
0.180

View
O=C(CSc1ccccn1)N(c1cncs1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-24
0.180

View
N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.180

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Discussion:

Contributor: Fabian Rauscher, n/a - Tue, 07 Apr 2020 14:19:34 +0000