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CHEMDIV-ZINC00718339

 MMsINC code: MMs00858026
Type: Neutral
Formula: C28H25N5O2S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(ccc1C)-c1nnc(Nc2ccccc2C)c2c1cccc2
InChI:   InChI=1/C28H25N5O2S/c1-19-9-3-6-13-25(19)31-28-24-12-5-4-11-23(24)27(32-33-28)21-15-14-20(2)26(17-21)36(34,35)30-18-22-10-7-8-16-29-22/h3-17,30H,18H2,1-2H3,(H,31,33)

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Potential Energy
Epot(MMFF94)=153.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.607 g/mol  logS: -7.1458  SlogP: 5.79714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412533  Sterimol/B1: 3.76224  Sterimol/B2: 4.70754  Sterimol/B3: 5.5622
  Sterimol/B4: 8.36988  Sterimol/L: 19.9835 
 
 Surface and Volume Properties
  Accessible surface: 785.455  Positive charged surface: 426.421  Negative charged surface: 344.869  Volume: 462
  Hydrophobic surface: 657.843  Hydrophilic surface: 127.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.