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ACROSORGANICS-ZINC00164692

 MMsINC code: MMs00006251
Type: Neutral
Formula: C7H4ClNS
SMILES:   Clc1ccccc1N=C=S
InChI:   InChI=1/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.635 g/mol  logS: -3.30276  SlogP: 3.0743  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.03734e-07  Sterimol/B1: 2.33155  Sterimol/B2: 2.33445  Sterimol/B3: 2.56181
  Sterimol/B4: 6.56215  Sterimol/L: 10.7871 
 
 Surface and Volume Properties
  Accessible surface: 329.416  Positive charged surface: 109.001  Negative charged surface: 220.414  Volume: 145.875
  Hydrophobic surface: 222.398  Hydrophilic surface: 107.018
 
 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.