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ASINEX-ZINC00118878

 MMsINC code: MMs00077901
Type: Neutral
Formula: C8H6ClNS2
SMILES:   Clc1cc2nc(sc2cc1)SC
InChI:   InChI=1/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.728 g/mol  logS: -4.42742  SlogP: 3.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999319  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 3.88816
  Sterimol/B4: 3.97496  Sterimol/L: 13.4476 
 
 Surface and Volume Properties
  Accessible surface: 380.062  Positive charged surface: 142.392  Negative charged surface: 237.67  Volume: 179
  Hydrophobic surface: 300.294  Hydrophilic surface: 79.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.