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CHEMDIV-ZINC02689577

 MMsINC code: MMs00884302
Type: Neutral
Formula: C17H13ClO6S
SMILES:   Clc1cc2C=C(S(=O)(=O)c3cc(OC)c(OC)cc3)C(Oc2cc1)=O
InChI:   InChI=1/C17H13ClO6S/c1-22-14-6-4-12(9-15(14)23-2)25(20,21)16-8-10-7-11(18)3-5-13(10)24-17(16)19/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.804 g/mol  logS: -5.60663  SlogP: 3.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116365  Sterimol/B1: 2.18583  Sterimol/B2: 2.85831  Sterimol/B3: 6.31938
  Sterimol/B4: 7.08453  Sterimol/L: 16.6924 
 
 Surface and Volume Properties
  Accessible surface: 581.767  Positive charged surface: 318.046  Negative charged surface: 263.721  Volume: 312.625
  Hydrophobic surface: 462.789  Hydrophilic surface: 118.978
 
 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.