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OTAVA-ZINC05485942

 MMsINC code: MMs02598387
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1cc(ccc1)C)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C23H21N3O2S/c1-14-5-4-6-17(10-14)25-20(27)11-26-13-24-22-21(23(26)28)19(12-29-22)18-8-7-15(2)9-16(18)3/h4-10,12-13H,11H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=95.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.79132  SlogP: 5.09466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953493  Sterimol/B1: 3.53877  Sterimol/B2: 3.54521  Sterimol/B3: 4.56292
  Sterimol/B4: 8.73455  Sterimol/L: 16.4373 
 
 Surface and Volume Properties
  Accessible surface: 667.703  Positive charged surface: 395.196  Negative charged surface: 272.507  Volume: 383.5
  Hydrophobic surface: 581.05  Hydrophilic surface: 86.653
 
 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.