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ACROSORGANICS-ZINC00388273

 MMsINC code: MMs00006932
Type: Neutral
Formula: C5H5ClN2S
SMILES:   Clc1nc(SC)ncc1
InChI:   InChI=1/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.38684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.628 g/mol  logS: -2.95643  SlogP: 1.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220184  Sterimol/B1: 2.37462  Sterimol/B2: 2.37537  Sterimol/B3: 3.68679
  Sterimol/B4: 4.87455  Sterimol/L: 10.0832 
 
 Surface and Volume Properties
  Accessible surface: 321.922  Positive charged surface: 146.236  Negative charged surface: 175.686  Volume: 134.625
  Hydrophobic surface: 238.283  Hydrophilic surface: 83.639
 
 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.