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KEYORGANICS-ZINC01393650

 MMsINC code: MMs02101561
Type: Neutral
Formula: C5H6ClNS2
SMILES:   Clc1sc(cn1)CSC
InChI:   InChI=1/C5H6ClNS2/c1-8-3-4-2-7-5(6)9-4/h2H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.695 g/mol  logS: -2.7089  SlogP: 2.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584114  Sterimol/B1: 2.76969  Sterimol/B2: 3.12681  Sterimol/B3: 3.41929
  Sterimol/B4: 3.72889  Sterimol/L: 12.3382 
 
 Surface and Volume Properties
  Accessible surface: 349.031  Positive charged surface: 149.104  Negative charged surface: 199.928  Volume: 147.375
  Hydrophobic surface: 277.288  Hydrophilic surface: 71.743
 
 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.