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OTAVA-ZINC04291035

 MMsINC code: MMs02583466
Type: Neutral
Formula: C24H23N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1C(C)C)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3O3S/c1-15(2)18-6-4-5-7-20(18)26-21(28)12-27-14-25-23-22(24(27)29)19(13-31-23)16-8-10-17(30-3)11-9-16/h4-11,13-15H,12H2,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=110.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -7.61085  SlogP: 5.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121057  Sterimol/B1: 2.48601  Sterimol/B2: 5.83381  Sterimol/B3: 6.44179
  Sterimol/B4: 7.73965  Sterimol/L: 15.632 
 
 Surface and Volume Properties
  Accessible surface: 714.618  Positive charged surface: 441.068  Negative charged surface: 273.55  Volume: 406.75
  Hydrophobic surface: 579.349  Hydrophilic surface: 135.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.