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CHEMDIV-ZINC06913935

 MMsINC code: MMs01060285
Type: Neutral
Formula: C13H13NO5S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(OC)ccc2)c1C(OC)=O
InChI:   InChI=1/C13H13NO5S2/c1-18-10-5-3-4-9(8-10)14-21(16,17)11-6-7-20-12(11)13(15)19-2/h3-8,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -3.2855  SlogP: 2.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201477  Sterimol/B1: 2.71466  Sterimol/B2: 3.95254  Sterimol/B3: 4.75763
  Sterimol/B4: 6.98728  Sterimol/L: 13.0822 
 
 Surface and Volume Properties
  Accessible surface: 516.212  Positive charged surface: 308.197  Negative charged surface: 208.015  Volume: 270.75
  Hydrophobic surface: 414.969  Hydrophilic surface: 101.243
 
 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.