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ASINEX-ZINC00815189

 MMsINC code: MMs00178228
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1ccccc1-c1onc(c1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C18H12ClN3O2S/c19-13-6-2-1-4-11(13)15-8-14(22-24-15)17(23)21-18-12(9-20)10-5-3-7-16(10)25-18/h1-2,4,6,8H,3,5,7H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -6.17314  SlogP: 4.66912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179206  Sterimol/B1: 2.24001  Sterimol/B2: 2.51248  Sterimol/B3: 4.2443
  Sterimol/B4: 6.72337  Sterimol/L: 19.6105 
 
 Surface and Volume Properties
  Accessible surface: 599.585  Positive charged surface: 303.346  Negative charged surface: 296.238  Volume: 318.75
  Hydrophobic surface: 461.311  Hydrophilic surface: 138.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.