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ENAMINE-ZINC02660897

 MMsINC code: MMs01282098
Type: Neutral
Formula: C19H20N2O7S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)Nc1cc2OCOc2cc1)=O
InChI:   InChI=1/C19H20N2O7S2/c22-17(20-14-3-4-15-16(10-14)28-12-27-15)11-26-19(23)13-5-7-21(8-6-13)30(24,25)18-2-1-9-29-18/h1-4,9-10,13H,5-8,11-12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=79.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.508 g/mol  logS: -3.93201  SlogP: 2.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641152  Sterimol/B1: 2.52199  Sterimol/B2: 3.51968  Sterimol/B3: 4.97263
  Sterimol/B4: 7.74339  Sterimol/L: 20.7939 
 
 Surface and Volume Properties
  Accessible surface: 692.45  Positive charged surface: 413.678  Negative charged surface: 278.772  Volume: 378.125
  Hydrophobic surface: 495.856  Hydrophilic surface: 196.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.