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IFLAB-ZINC02455696

 MMsINC code: MMs01989285
Type: Neutral
Formula: C8H6ClNS
SMILES:   Clc1sc2cc(ccc2n1)C
InChI:   InChI=1/C8H6ClNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.662 g/mol  logS: -3.87994  SlogP: 3.25812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160803  Sterimol/B1: 2.18488  Sterimol/B2: 2.51223  Sterimol/B3: 3.49871
  Sterimol/B4: 4.55342  Sterimol/L: 12.0341 
 
 Surface and Volume Properties
  Accessible surface: 352.908  Positive charged surface: 137.283  Negative charged surface: 215.625  Volume: 156.875
  Hydrophobic surface: 317.939  Hydrophilic surface: 34.969
 
 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.