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PUBCHEM-ZINC02851542

 MMsINC code: MMs02938623
Type: Neutral
Formula: C18H18N2O6S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C18H18N2O6S3/c1-25-14-7-10-17(26-2)16(12-14)20-28(21,22)15-8-5-13(6-9-15)19-29(23,24)18-4-3-11-27-18/h3-12,19-20H,1-2H3

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Potential Energy
Epot(MMFF94)=85.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.548 g/mol  logS: -4.77433  SlogP: 3.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155015  Sterimol/B1: 2.50266  Sterimol/B2: 4.92474  Sterimol/B3: 5.20175
  Sterimol/B4: 9.16293  Sterimol/L: 16.4588 
 
 Surface and Volume Properties
  Accessible surface: 659.253  Positive charged surface: 366.004  Negative charged surface: 293.249  Volume: 369.625
  Hydrophobic surface: 484.581  Hydrophilic surface: 174.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.