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IBS-ZINC02444244

 MMsINC code: MMs01866545
Type: Neutral
Formula: C15H17NO4S2
SMILES:   s1cccc1S(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C15H17NO4S2/c1-19-13-8-11-5-6-16(10-12(11)9-14(13)20-2)22(17,18)15-4-3-7-21-15/h3-4,7-9H,5-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -3.31598  SlogP: 2.77867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269491  Sterimol/B1: 1.969  Sterimol/B2: 5.07452  Sterimol/B3: 5.14823
  Sterimol/B4: 7.56132  Sterimol/L: 12.4494 
 
 Surface and Volume Properties
  Accessible surface: 545.116  Positive charged surface: 352.038  Negative charged surface: 193.078  Volume: 294.125
  Hydrophobic surface: 463.433  Hydrophilic surface: 81.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.