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OTAVA-ZINC01980249

 MMsINC code: MMs02576011
Type: Neutral
Formula: C23H20N2O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)c1ccc(cc1)C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C23H20N2O2S/c1-14-4-7-17(8-5-14)20(26)11-25-13-24-22-21(23(25)27)19(12-28-22)18-9-6-15(2)16(3)10-18/h4-10,12-13H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -7.89414  SlogP: 5.33886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076821  Sterimol/B1: 3.32943  Sterimol/B2: 3.83657  Sterimol/B3: 4.08586
  Sterimol/B4: 8.94412  Sterimol/L: 17.1035 
 
 Surface and Volume Properties
  Accessible surface: 660.663  Positive charged surface: 360.665  Negative charged surface: 299.997  Volume: 372.625
  Hydrophobic surface: 578.282  Hydrophilic surface: 82.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.