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PUBCHEM-ZINC03133393

 MMsINC code: MMs02999423
Type: Neutral
Formula: C28H33N3O2S
SMILES:   S(=O)(=O)(Nc1c2nc(n(c2cc(C)c1C)Cc1cc(ccc1)C)C)c1ccc(cc1)C(C)
(C)C
InChI:   InChI=1/C28H33N3O2S/c1-18-9-8-10-22(15-18)17-31-21(4)29-27-25(31)16-19(2)20(3)26(27)30-34(32,33)24-13-11-23(12-14-24)28(5,6)7/h8-16,30H,17H2,1-7H3

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Potential Energy
Epot(MMFF94)=125.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.657 g/mol  logS: -8.24851  SlogP: 6.68298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127613  Sterimol/B1: 3.6346  Sterimol/B2: 4.83209  Sterimol/B3: 5.82303
  Sterimol/B4: 7.53457  Sterimol/L: 19.3382 
 
 Surface and Volume Properties
  Accessible surface: 758.184  Positive charged surface: 464.762  Negative charged surface: 293.421  Volume: 471.5
  Hydrophobic surface: 618.664  Hydrophilic surface: 139.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.