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ENAMINE-ZINC06589683

 MMsINC code: MMs01680776
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C23H25N3O2S/c1-14-9-16(3)23(17(4)10-14)26-20(27)12-24-21(28)13-29-22-11-15(2)18-7-5-6-8-19(18)25-22/h5-11H,12-13H2,1-4H3,(H,24,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=116.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.74386  SlogP: 4.31548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289776  Sterimol/B1: 3.53034  Sterimol/B2: 3.5711  Sterimol/B3: 4.84356
  Sterimol/B4: 6.99399  Sterimol/L: 21.4381 
 
 Surface and Volume Properties
  Accessible surface: 723.981  Positive charged surface: 436.854  Negative charged surface: 281.941  Volume: 396.625
  Hydrophobic surface: 590.759  Hydrophilic surface: 133.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.