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IBS-ZINC05207185

 MMsINC code: MMs01930356
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1ccc(cc1)CSC=1NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N=1
InChI:   InChI=1/C20H16ClN3O3S/c21-13-5-1-11(2-6-13)10-28-20-23-18-17(19(27)24-20)15(9-16(26)22-18)12-3-7-14(25)8-4-12/h1-8,15,25H,9-10H2,(H2,22,23,24,26,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.12629  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083883  Sterimol/B1: 3.60779  Sterimol/B2: 4.46661  Sterimol/B3: 5.1029
  Sterimol/B4: 6.20504  Sterimol/L: 19.1673 
 
 Surface and Volume Properties
  Accessible surface: 648.25  Positive charged surface: 332.923  Negative charged surface: 315.327  Volume: 355.25
  Hydrophobic surface: 412.059  Hydrophilic surface: 236.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.