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OTAVA-ZINC05458962

 MMsINC code: MMs02597303
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C23H21N3O3S/c1-3-29-18-12-8-7-11-17(18)25-19(27)13-26-14-24-22-21(23(26)28)20(15(2)30-22)16-9-5-4-6-10-16/h4-12,14H,3,13H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=97.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.06054  SlogP: 4.87652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953384  Sterimol/B1: 3.56737  Sterimol/B2: 4.06627  Sterimol/B3: 5.71757
  Sterimol/B4: 6.3645  Sterimol/L: 18.7063 
 
 Surface and Volume Properties
  Accessible surface: 715.962  Positive charged surface: 430.667  Negative charged surface: 285.296  Volume: 391.375
  Hydrophobic surface: 596.541  Hydrophilic surface: 119.421
 
 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.