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OTAVA-ZINC05459823

 MMsINC code: MMs02597326
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OC)cc3)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C22H19N3O3S/c1-14-19(15-6-4-3-5-7-15)20-21(29-14)23-13-25(22(20)27)12-18(26)24-16-8-10-17(28-2)11-9-16/h3-11,13H,12H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.73333  SlogP: 4.48642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756897  Sterimol/B1: 2.38982  Sterimol/B2: 4.83574  Sterimol/B3: 5.85269
  Sterimol/B4: 6.28995  Sterimol/L: 18.6373 
 
 Surface and Volume Properties
  Accessible surface: 670.639  Positive charged surface: 413.369  Negative charged surface: 257.27  Volume: 376
  Hydrophobic surface: 561.312  Hydrophilic surface: 109.327
 
 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.