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PUBCHEM-ZINC02384735

 MMsINC code: MMs02886408
Type: Neutral
Formula: C7H4ClNO3S
SMILES:   Clc1ccccc1S(=O)(=O)N=C=O
InChI:   InChI=1/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.81681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.632 g/mol  logS: -2.27257  SlogP: 1.3645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574427  Sterimol/B1: 2.65771  Sterimol/B2: 2.70979  Sterimol/B3: 3.62306
  Sterimol/B4: 5.62333  Sterimol/L: 11.9771 
 
 Surface and Volume Properties
  Accessible surface: 358.863  Positive charged surface: 127.298  Negative charged surface: 231.565  Volume: 164.125
  Hydrophobic surface: 211.77  Hydrophilic surface: 147.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.