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CHEMDIV-ZINC02501313

 MMsINC code: MMs00882475
Type: Neutral
Formula: C14H13NO6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O
InChI:   InChI=1/C14H13NO6S2/c1-20-13(16)9-6-10(14(17)21-2)8-11(7-9)15-23(18,19)12-4-3-5-22-12/h3-8,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.391 g/mol  logS: -3.77519  SlogP: 2.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242589  Sterimol/B1: 2.0683  Sterimol/B2: 4.12715  Sterimol/B3: 4.90704
  Sterimol/B4: 9.62837  Sterimol/L: 13.1776 
 
 Surface and Volume Properties
  Accessible surface: 564.414  Positive charged surface: 323.967  Negative charged surface: 240.447  Volume: 292
  Hydrophobic surface: 401.78  Hydrophilic surface: 162.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.