Molecule Details

MAK-UNK-9a6be56d-9 View Submission
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21
Molecular Properties
SMILES:
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21
MW: 555.657
Fraction sp3: 0.19
HBA: 8
HBD: 2
Rotatable Bonds: 7
TPSA: 127.39
cLogP: 3.2444
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

Methylendiamines (2)

Activated haloaromatics

acyclic N-C-N

Dye 22

CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-8
0.658

View
NS(=O)(=O)c1ccc2c(c1)N(CNCc1cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c1)CCC2

MAK-UNK-9a6be56d-1
0.562

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

MAK-UNK-de9577cf-12
0.530

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-31
0.520

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc2c(c1)N(C)CCC2

MAK-UNK-9a6be56d-4
0.516

View
CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-3
0.508

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-12
0.508

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-10
0.508

View
CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-25
0.500

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN2CCCc3ccc(S(N)(=O)=O)cc32)c2cccnc2)c1

MAK-UNK-9a6be56d-14
0.496

View
CN1CC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-30
0.496

View
CNCc1cc(-c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-21
0.481

View
CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-22
0.477

View
CNCc1cc(-c2cc(N3CCCc4ccc(S(N)(=O)=O)cc43)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-23
0.477

View
CC1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-32
0.477

View
CNCc1cc(-c2ccccc2CN2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-2
0.473

View
CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.468

View
CN1CCCc2ccc(S(N)(=O)=O)c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c21

MAK-UNK-9a6be56d-27
0.465

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-16
0.462

View
CN1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-29
0.462

View
CNCc1cc(-c2c(F)cccc2N2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-24
0.461

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)nc2)c1

MAK-UNK-9a6be56d-17
0.457

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)C

MAK-UNK-8fdbca50-18
0.454

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-15
0.450

View
CN1CCCc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-28
0.447

View
CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-26
0.447

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-3
0.433

View
CNCC1=CC(N2CCCc3ccc(S(N)(=O)=O)cc32)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-9a6be56d-11
0.432

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-18
0.431

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-19
0.425

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.424

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1

MAK-UNK-9a6be56d-5
0.421

View
NS(=O)(=O)c1ccc(C(=O)OCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-10
0.417

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-6
0.412

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

MAK-UNK-de9577cf-3
0.403

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

MAK-UNK-de9577cf-1
0.398

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

MAK-UNK-de9577cf-2
0.395

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-15
0.394

View
CC(C)C(C)(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-40
0.390

View
CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.379

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-13
0.377

View
CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.376

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.373

View
CC(C)N(C)/C(=C/NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-39
0.371

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-32
0.371

View
CC(C)N(C)C(=O)C1CCN(C(=O)C(Cl)NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-33
0.371

View
CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.371

View
CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.371

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-8fdbca50-36
0.371

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

MAK-UNK-de9577cf-22
0.368

View
CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.368

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-2
0.367

View
CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.366

View
CCNc1ccc(C#CNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cn1

MAK-UNK-148caf23-1
0.366

View
CC(C)N(C)C(=O)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-38
0.364

View
CC(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-1
0.364

View
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.363

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)C(C)(C)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-41
0.362

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-37
0.361

View
CC(C)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-17
0.360

View
CC(C)N(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-16
0.359

View
CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.358

View
N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.358

View
CC(C)N(C)C(=O)C1CCN(/C(=C\NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCl)CC1

MAK-UNK-8fdbca50-34
0.354

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.354

View
O=C(CCl)N1Cc2ccccc2C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(c2ccccc2)C1

MAK-UNK-702fb7d3-6
0.354

View
O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-5
0.350

View
CC(C)N(C)C(=O)C1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(C(=O)CCl)CC1

MAK-UNK-8fdbca50-35
0.350

View
O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-4
0.345

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)nc2)c1

MAK-UNK-de9577cf-19
0.344

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

MAK-UNK-de9577cf-6
0.343

View
CNCc1cc(-c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-7
0.343

View
O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.342

View
O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-2
0.342

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

MAK-UNK-de9577cf-4
0.341

View
CNCc1cc(-c2cc(OC(=O)c3ccc(S(N)(=O)=O)cc3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-8
0.341

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.339

View
C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-19
0.338

View
CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.338

View
O=S(=O)(c1cccnc1)n1cc(CN/C=C(\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F

MAK-UNK-702fb7d3-3
0.333

View
O=C(CCl)N1Cc2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-10
0.333

View
O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-9
0.333

View
C[N+](Cl)(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-18
0.333

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

MAK-UNK-de9577cf-5
0.333

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1

MAK-UNK-702fb7d3-14
0.331

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-17
0.331

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.331

View
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.331

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-702fb7d3-12
0.329

View
O=C(CCl)N1Cc2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1

MAK-UNK-702fb7d3-11
0.329

View
CNCc1cc(-c2c(F)cccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-9
0.328

View
O=C(CCl)N1Cc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-8
0.327

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-16
0.326

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-20
0.326

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.322

View
CNCc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-13
0.320

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.314

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-21
0.309

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

MAK-UNK-148caf23-14
0.309

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.308

View

Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 00:45:19 +0000