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ASINEX-ZINC00137438

 MMsINC code: MMs00081209
Type: Neutral
Formula: C10H9ClN2S
SMILES:   Clc1ccccc1Cc1sc(nc1)N
InChI:   InChI=1/C10H9ClN2S/c11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-4,6H,5H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.715 g/mol  logS: -3.26727  SlogP: 2.96947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143907  Sterimol/B1: 2.10876  Sterimol/B2: 3.1163  Sterimol/B3: 4.77493
  Sterimol/B4: 5.02683  Sterimol/L: 12.1004 
 
 Surface and Volume Properties
  Accessible surface: 403.988  Positive charged surface: 224.184  Negative charged surface: 179.804  Volume: 198.375
  Hydrophobic surface: 303.914  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.