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OTAVA-ZINC05485958

 MMsINC code: MMs02598394
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C23H21N3O3S/c1-14-8-9-16(15(2)10-14)17-12-30-22-21(17)23(28)26(13-24-22)11-20(27)25-18-6-4-5-7-19(18)29-3/h4-10,12-13H,11H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=110.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.36778  SlogP: 4.79484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134946  Sterimol/B1: 2.02324  Sterimol/B2: 4.33868  Sterimol/B3: 4.5257
  Sterimol/B4: 10.3334  Sterimol/L: 14.9283 
 
 Surface and Volume Properties
  Accessible surface: 688.367  Positive charged surface: 427.084  Negative charged surface: 261.283  Volume: 391.625
  Hydrophobic surface: 597.277  Hydrophilic surface: 91.09
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.