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NCID-ZINC06041857

 MMsINC code: MMs02520015
Type: Neutral
Formula: C25H24N2O3S
SMILES:   S(C)C=1Nc2c(n(cc2-c2ccccc2)Cc2ccccc2)C(=O)C=1CC(OCC)=O
InChI:   InChI=1/C25H24N2O3S/c1-3-30-21(28)14-19-24(29)23-22(26-25(19)31-2)20(18-12-8-5-9-13-18)16-27(23)15-17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=75.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.544 g/mol  logS: -6.56562  SlogP: 5.6058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108895  Sterimol/B1: 3.50575  Sterimol/B2: 4.56069  Sterimol/B3: 5.42681
  Sterimol/B4: 8.93929  Sterimol/L: 17.8149 
 
 Surface and Volume Properties
  Accessible surface: 715.029  Positive charged surface: 432.22  Negative charged surface: 282.81  Volume: 418.125
  Hydrophobic surface: 588.635  Hydrophilic surface: 126.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.