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PUBCHEM-ZINC03086384

 MMsINC code: MMs02991832
Type: Neutral
Formula: C18H23NO5S2
SMILES:   S(=O)(=O)(NCCC(OS(=O)(=O)c1ccc(cc1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H23NO5S2/c1-14-4-8-17(9-5-14)25(20,21)19-13-12-16(3)24-26(22,23)18-10-6-15(2)7-11-18/h4-11,16,19H,12-13H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.516 g/mol  logS: -4.88927  SlogP: 2.76584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051428  Sterimol/B1: 2.20423  Sterimol/B2: 3.09637  Sterimol/B3: 3.87805
  Sterimol/B4: 8.26538  Sterimol/L: 17.9866 
 
 Surface and Volume Properties
  Accessible surface: 648.619  Positive charged surface: 342.308  Negative charged surface: 306.312  Volume: 355.875
  Hydrophobic surface: 488.188  Hydrophilic surface: 160.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.