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KEYORGANICS-ZINC01399115

 MMsINC code: MMs02105215
Type: Neutral
Formula: C4HClN2S
SMILES:   Clc1sc(cn1)C#N
InChI:   InChI=1/C4HClN2S/c5-4-7-2-3(1-6)8-4/h2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.585 g/mol  logS: -2.09439  SlogP: 1.66818  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35487e-07  Sterimol/B1: 2.18203  Sterimol/B2: 2.18797  Sterimol/B3: 2.41457
  Sterimol/B4: 4.62754  Sterimol/L: 10.6938 
 
 Surface and Volume Properties
  Accessible surface: 284.081  Positive charged surface: 97.3329  Negative charged surface: 186.748  Volume: 111.25
  Hydrophobic surface: 174.463  Hydrophilic surface: 109.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.