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OTAVA-ZINC01980718

 MMsINC code: MMs02576307
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(CCOc3ccc(cc3)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C23H21N3O3S/c1-15-8-10-18(11-9-15)29-13-12-26-14-24-22-19(23(26)28)16(2)20(30-22)21(27)25-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=92.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.54877  SlogP: 4.81184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451363  Sterimol/B1: 2.39904  Sterimol/B2: 2.89747  Sterimol/B3: 4.9533
  Sterimol/B4: 9.04879  Sterimol/L: 20.1465 
 
 Surface and Volume Properties
  Accessible surface: 696.97  Positive charged surface: 406.638  Negative charged surface: 290.333  Volume: 391.625
  Hydrophobic surface: 611.729  Hydrophilic surface: 85.241
 
 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.