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KEYORGANICS-ZINC01402632

 MMsINC code: MMs02107546
Type: Neutral
Formula: C6H5ClN4S
SMILES:   Clc1sc(cn1)Cn1ncnc1
InChI:   InChI=1/C6H5ClN4S/c7-6-9-1-5(12-6)2-11-4-8-3-10-11/h1,3-4H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.653 g/mol  logS: -2.00387  SlogP: 1.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16889  Sterimol/B1: 2.45351  Sterimol/B2: 3.50122  Sterimol/B3: 3.98558
  Sterimol/B4: 4.66573  Sterimol/L: 11.5933 
 
 Surface and Volume Properties
  Accessible surface: 366.188  Positive charged surface: 196.707  Negative charged surface: 169.481  Volume: 160.75
  Hydrophobic surface: 258.572  Hydrophilic surface: 107.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.