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OTAVA-ZINC05236381

 MMsINC code: MMs02590172
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1C)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C22H19N3O3S/c1-14-5-3-4-6-18(14)24-19(26)11-25-13-23-21-20(22(25)27)17(12-29-21)15-7-9-16(28-2)10-8-15/h3-10,12-13H,11H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.58041  SlogP: 4.48642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124245  Sterimol/B1: 2.16556  Sterimol/B2: 5.68608  Sterimol/B3: 6.27102
  Sterimol/B4: 7.29994  Sterimol/L: 15.8164 
 
 Surface and Volume Properties
  Accessible surface: 663.956  Positive charged surface: 399.905  Negative charged surface: 264.052  Volume: 372.875
  Hydrophobic surface: 569.646  Hydrophilic surface: 94.31
 
 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.