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KEYORGANICS-ZINC01398394

 MMsINC code: MMs02104817
Type: Neutral
Formula: C6H5ClN4S2
SMILES:   Clc1sc(cn1)CSc1[nH]ncn1
InChI:   InChI=1/C6H5ClN4S2/c7-5-8-1-4(13-5)2-12-6-9-3-10-11-6/h1,3H,2H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.719 g/mol  logS: -3.733  SlogP: 2.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601892  Sterimol/B1: 2.46426  Sterimol/B2: 2.90195  Sterimol/B3: 3.80589
  Sterimol/B4: 4.64716  Sterimol/L: 14.234 
 
 Surface and Volume Properties
  Accessible surface: 403.317  Positive charged surface: 194.048  Negative charged surface: 209.269  Volume: 178
  Hydrophobic surface: 213.405  Hydrophilic surface: 189.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.