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NCID-ZINC01605362

 MMsINC code: MMs02257575
Type: Neutral
Formula: C7H4ClNS
SMILES:   Clc1cc2scnc2cc1
InChI:   InChI=1/C7H4ClNS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.635 g/mol  logS: -2.80428  SlogP: 2.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85608e-07  Sterimol/B1: 2.18332  Sterimol/B2: 2.18668  Sterimol/B3: 3.08708
  Sterimol/B4: 4.77677  Sterimol/L: 10.9414 
 
 Surface and Volume Properties
  Accessible surface: 320.373  Positive charged surface: 134.265  Negative charged surface: 186.108  Volume: 138.875
  Hydrophobic surface: 263.44  Hydrophilic surface: 56.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.