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ACROSORGANICS-ZINC00294925

 MMsINC code: MMs00006642
Type: Neutral
Formula: C8H6ClNS
SMILES:   Clc1cc2nc(sc2cc1)C
InChI:   InChI=1/C8H6ClNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.662 g/mol  logS: -2.79657  SlogP: 3.25812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136459  Sterimol/B1: 2.1917  Sterimol/B2: 2.512  Sterimol/B3: 3.74743
  Sterimol/B4: 4.1318  Sterimol/L: 11.484 
 
 Surface and Volume Properties
  Accessible surface: 353.941  Positive charged surface: 149.679  Negative charged surface: 204.262  Volume: 157.375
  Hydrophobic surface: 330.916  Hydrophilic surface: 23.025
 
 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.