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CHEMSTAR-ZINC03159087

 MMsINC code: MMs01084845
Type: Neutral
Formula: C12H8Cl2O3S
SMILES:   Clc1ccccc1S(Oc1ccc(Cl)cc1)(=O)=O
InChI:   InChI=1/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)17-18(15,16)12-4-2-1-3-11(12)14/h1-8H

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Potential Energy
Epot(MMFF94)=62.5579 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: 0.176428  Sterimol/B1: 2.71575  Sterimol/B2: 3.11636  Sterimol/B3: 4.86741
  Sterimol/B4: 5.95394  Sterimol/L: 12.1011 
 
 Surface and Volume Properties
  Accessible surface: 452.992  Positive charged surface: 155.489  Negative charged surface: 297.503  Volume: 236.75
  Hydrophobic surface: 392.077  Hydrophilic surface: 60.915
 
 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.