Molecule Details

AGN-NEW-891393a6-11 View Submission
COc1ccc(S(=O)(=O)/C=C/c2cccnc2)cc1-c1ncccn1
Molecular Properties
SMILES:
COc1ccc(S(=O)(=O)/C=C/c2cccnc2)cc1-c1ncccn1
MW: 353.403
Fraction sp3: 0.06
HBA: 6
HBD: 0
Rotatable Bonds: 5
TPSA: 82.04
cLogP: 2.9918
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated double bonds (3)

Filter88_ene_sulfone

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ncccn2)c1

AGN-NEW-891393a6-10
0.539

View
N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.422

View
O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2c(F)cccc2F)c1

AGN-NEW-891393a6-6
0.417

View
O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1

AGN-NEW-891393a6-8
0.414

View
CC(C)c1cc(Cl)cc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-5
0.410

View
O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccc(F)cc2F)c1

AGN-NEW-891393a6-7
0.409

View
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.260

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-75
0.255

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COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.255

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC

KEI-TRE-d5e2018a-80
0.253

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.250

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC

KEI-TRE-d5e2018a-33
0.250

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

MAR-TRE-fd17a9b8-90
0.250

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br

KEI-TRE-d5e2018a-78
0.248

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC

KEI-TRE-d5e2018a-39
0.248

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC

KEI-TRE-d5e2018a-87
0.245

View
COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.243

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COc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-11
0.241

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.241

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.239

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COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.238

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COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.238

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COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl

KEI-TRE-d5e2018a-54
0.238

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COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1

MAR-TRE-7f7bb9f0-6
0.238

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-28
0.236

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1

KEI-TRE-d5e2018a-31
0.231

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl

KEI-TRE-d5e2018a-59
0.229

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O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.229

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.227

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CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.227

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.223

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COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

MAR-TRE-2fd8122f-40
0.223

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CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.219

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COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.218

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COCCn1c(C)cnc1CCNS(=O)(=O)c1cccnc1

MAT-POS-b5746674-31
0.216

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COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.216

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CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1

MAK-UNK-0955449e-29
0.216

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COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1

KEI-TRE-d5e2018a-72
0.216

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COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.216

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.215

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CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc(C(=O)OC)cc1

MAK-UNK-de9577cf-3
0.214

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COc1ccc([C@@H](CC(=O)Nc2cccnc2)N2Cc3ccccc3C2=O)cc1OC

MAR-TRE-74c6519b-63
0.214

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COc1ccccc1CN(Cc1cccnc1)Cc1ccc(C(F)(F)F)nc1

JAR-KUA-8c13982c-9
0.214

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CNCc1cc(-c2ccccc2COC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-5
0.213

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.213

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COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.211

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COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1

AUS-ARG-7cfdce8f-2
0.210

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=COC(=O)c2ccc(S(N)(=O)=O)cc2)c2cccnc2)c1

MAK-UNK-de9577cf-22
0.210

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COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC

KEI-TRE-d5e2018a-66
0.209

View
Cc1csc(C(=O)N/N=C/c2cccnc2)c1N

ROD-LAS-d5538ff9-7
0.208

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc(C(=O)OC)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-4
0.208

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.208

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.208

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.208

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.207

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.207

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COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-58
0.206

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COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.206

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.206

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.206

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.206

View
COC(=O)c1ccc(S(=O)(=O)NNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-1
0.205

View
O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.205

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COc1cc(Cl)cc(CS(=O)(=O)Nc2cccnc2)c1

AGN-NEW-891393a6-4
0.204

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.204

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COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.204

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.204

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COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1

MAR-TRE-3e4e6814-6
0.204

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.204

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.204

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CNCc1cc(-c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-6
0.203

View
COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-27
0.202

View
COc1ccc(N([C@H](C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

MAR-TRE-7f7bb9f0-16
0.202

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.202

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.200

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.200

View
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.200

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.200

View
Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.200

View
CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-33
0.200

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.200

View
COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.200

View
COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1

MAT-POS-ea426761-57
0.200

View
COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.198

View
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1

TAT-ENA-80bfd3e5-31
0.198

View
COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.198

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-3
0.197

View
O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-10
0.196

View
CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1

KEI-TRE-d5e2018a-97
0.196

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.196

View
COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-16
0.196

View
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.196

View
NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-76
0.196

View
Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-82
0.196

View
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)c2cccnc2)C1

AUS-ARG-7cfdce8f-17
0.196

View
O=c1n(-c2cccnc2)c(=S)c2cc(F)c(Cl)cc2n1-c1ccccc1

MAK-UNK-9e4a73aa-8
0.196

View
COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.196

View
CNCc1cc(-c2ccc(-c3ccc(-n4cnn(CS(C)(=O)=O)c4=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-34
0.195

View
CNC(OC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-12
0.195

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Discussion:

Contributor: Agnieszka K. Bronowska, Newcastle University - Fri, 20 Mar 2020 10:26:55 +0000