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MAYBRIDGE-ZINC00074134

 MMsINC code: MMs02127794
Type: Neutral
Formula: C9H8ClNS2
SMILES:   Clc1ccc(N=C2SCCS2)cc1
InChI:   InChI=1/C9H8ClNS2/c10-7-1-3-8(4-2-7)11-9-12-5-6-13-9/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.755 g/mol  logS: -4.81933  SlogP: 3.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481478  Sterimol/B1: 2.54846  Sterimol/B2: 3.02941  Sterimol/B3: 3.03597
  Sterimol/B4: 5.2798  Sterimol/L: 13.046 
 
 Surface and Volume Properties
  Accessible surface: 401.503  Positive charged surface: 188.45  Negative charged surface: 213.053  Volume: 192.75
  Hydrophobic surface: 308.589  Hydrophilic surface: 92.914
 
 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.