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ENAMINE-ZINC03288461

 MMsINC code: MMs01351828
Type: Neutral
Formula: C20H17ClO7S
SMILES:   Clc1ccccc1S(=O)(=O)CCC(OCC1=CC(Oc2c1ccc(OC)c2)=O)=O
InChI:   InChI=1/C20H17ClO7S/c1-26-14-6-7-15-13(10-20(23)28-17(15)11-14)12-27-19(22)8-9-29(24,25)18-5-3-2-4-16(18)21/h2-7,10-11H,8-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=81.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.868 g/mol  logS: -5.79038  SlogP: 3.0582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222114  Sterimol/B1: 1.969  Sterimol/B2: 3.27265  Sterimol/B3: 4.65078
  Sterimol/B4: 8.73627  Sterimol/L: 20.9375 
 
 Surface and Volume Properties
  Accessible surface: 679.215  Positive charged surface: 353.577  Negative charged surface: 325.638  Volume: 363.625
  Hydrophobic surface: 511.666  Hydrophilic surface: 167.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.