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OTAVA-ZINC01981006

 MMsINC code: MMs02576431
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1cc(c2c1N=CN(C(C(=O)Nc1ccc(OC)cc1)C)C2=O)-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-14(20(26)24-16-8-10-17(28-2)11-9-16)25-13-23-21-19(22(25)27)18(12-29-21)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=100.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.74715  SlogP: 4.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105988  Sterimol/B1: 2.06695  Sterimol/B2: 2.86224  Sterimol/B3: 7.02762
  Sterimol/B4: 7.81386  Sterimol/L: 18.7342 
 
 Surface and Volume Properties
  Accessible surface: 666.346  Positive charged surface: 384.656  Negative charged surface: 281.69  Volume: 374.5
  Hydrophobic surface: 563.131  Hydrophilic surface: 103.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.