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PUBCHEM-ZINC01157059

 MMsINC code: MMs02780555
Type: Neutral
Formula: C19H12Cl2O4S
SMILES:   Clc1cc(S(=O)(=O)c2ccc(cc2)C(Oc2ccccc2)=O)ccc1Cl
InChI:   InChI=1/C19H12Cl2O4S/c20-17-11-10-16(12-18(17)21)26(23,24)15-8-6-13(7-9-15)19(22)25-14-4-2-1-3-5-14/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.273 g/mol  logS: -6.93207  SlogP: 5.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688519  Sterimol/B1: 4.42033  Sterimol/B2: 4.48639  Sterimol/B3: 4.78451
  Sterimol/B4: 5.30491  Sterimol/L: 18.5196 
 
 Surface and Volume Properties
  Accessible surface: 623.112  Positive charged surface: 238.754  Negative charged surface: 384.357  Volume: 335.5
  Hydrophobic surface: 533.245  Hydrophilic surface: 89.867
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.