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NCID-ZINC01577062

 MMsINC code: MMs02235436
Type: Neutral
Formula: C12H9ClO3S
SMILES:   Clc1ccc(S(Oc2ccccc2)(=O)=O)cc1
InChI:   InChI=1/C12H9ClO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.72 g/mol  logS: -4.2165  SlogP: 3.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976595  Sterimol/B1: 2.90219  Sterimol/B2: 3.045  Sterimol/B3: 3.55891
  Sterimol/B4: 6.47773  Sterimol/L: 12.7837 
 
 Surface and Volume Properties
  Accessible surface: 435.305  Positive charged surface: 172.342  Negative charged surface: 262.963  Volume: 221.625
  Hydrophobic surface: 363.473  Hydrophilic surface: 71.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.