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NCID-ZINC01577047

 MMsINC code: MMs02235429
Type: Neutral
Formula: C12H8Cl2O3S
SMILES:   Clc1cc(S(Oc2ccccc2)(=O)=O)ccc1Cl
InChI:   InChI=1/C12H8Cl2O3S/c13-11-7-6-10(8-12(11)14)18(15,16)17-9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.165 g/mol  logS: -4.95079  SlogP: 3.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103024  Sterimol/B1: 2.87643  Sterimol/B2: 3.55087  Sterimol/B3: 3.93226
  Sterimol/B4: 6.49814  Sterimol/L: 12.803 
 
 Surface and Volume Properties
  Accessible surface: 453.915  Positive charged surface: 154.422  Negative charged surface: 299.494  Volume: 236.375
  Hydrophobic surface: 382.083  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.