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ASINEX-ZINC02058265

 MMsINC code: MMs00261689
Type: Neutral
Formula: C8H7ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NCC#N)cc1
InChI:   InChI=1/C8H7ClN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.82818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.675 g/mol  logS: -2.33452  SlogP: 1.14188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160292  Sterimol/B1: 2.97198  Sterimol/B2: 3.41303  Sterimol/B3: 4.29762
  Sterimol/B4: 5.08063  Sterimol/L: 13.1772 
 
 Surface and Volume Properties
  Accessible surface: 396.934  Positive charged surface: 159.128  Negative charged surface: 237.806  Volume: 186.25
  Hydrophobic surface: 223.239  Hydrophilic surface: 173.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.