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KEYORGANICS-ZINC01393600

 MMsINC code: MMs02101511
Type: Neutral
Formula: C6H5ClN4S3
SMILES:   Clc1sc(cn1)CSc1sc(nn1)N
InChI:   InChI=1/C6H5ClN4S3/c7-4-9-1-3(13-4)2-12-6-11-10-5(8)14-6/h1H,2H2,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.785 g/mol  logS: -4.79359  SlogP: 2.7889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347626  Sterimol/B1: 2.40006  Sterimol/B2: 3.01874  Sterimol/B3: 3.36574
  Sterimol/B4: 4.39619  Sterimol/L: 15.916 
 
 Surface and Volume Properties
  Accessible surface: 433.53  Positive charged surface: 170.304  Negative charged surface: 263.225  Volume: 197.625
  Hydrophobic surface: 237.146  Hydrophilic surface: 196.384
 
 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.