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PUBCHEM-ZINC00040212

 MMsINC code: MMs02628732
Type: Neutral
Formula: C11H7ClO4S
SMILES:   Clc1ccc(S(=O)(=O)c2oc(cc2)C=O)cc1
InChI:   InChI=1/C11H7ClO4S/c12-8-1-4-10(5-2-8)17(14,15)11-6-3-9(7-13)16-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.692 g/mol  logS: -4.15266  SlogP: 2.5783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145299  Sterimol/B1: 3.12536  Sterimol/B2: 3.83007  Sterimol/B3: 4.55066
  Sterimol/B4: 5.0238  Sterimol/L: 13.4224 
 
 Surface and Volume Properties
  Accessible surface: 442.587  Positive charged surface: 176.701  Negative charged surface: 265.886  Volume: 213.25
  Hydrophobic surface: 307.067  Hydrophilic surface: 135.52
 
 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.