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CHEMBRIDGE-ZINC00955650

 MMsINC code: MMs00648500
Type: Neutral
Formula: C25H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1C(C)C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H25N3O2S/c1-15(2)19-7-5-6-8-21(19)27-22(29)12-28-14-26-24-23(25(28)30)20(13-31-24)18-10-9-16(3)17(4)11-18/h5-11,13-15H,12H2,1-4H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=108.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.56 g/mol  logS: -8.50831  SlogP: 5.90964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766883  Sterimol/B1: 2.17139  Sterimol/B2: 3.78764  Sterimol/B3: 5.32841
  Sterimol/B4: 9.93979  Sterimol/L: 18.3107 
 
 Surface and Volume Properties
  Accessible surface: 712.679  Positive charged surface: 418.226  Negative charged surface: 294.453  Volume: 416.375
  Hydrophobic surface: 589.87  Hydrophilic surface: 122.809
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.