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OTAVA-ZINC05237166

 MMsINC code: MMs02590694
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S\C(=N/N=C\c1cc(OCC)c(OCc2ccccc2C)cc1)\Nc1ccccc1
InChI:   InChI=1/C24H25N3O2S/c1-3-28-23-15-19(16-25-27-24(30)26-21-11-5-4-6-12-21)13-14-22(23)29-17-20-10-8-7-9-18(20)2/h4-16H,3,17H2,1-2H3,(H2,26,27,30)/b25-16-

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Potential Energy
Epot(MMFF94)=168.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -7.40309  SlogP: 5.97092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169527  Sterimol/B1: 2.46222  Sterimol/B2: 2.93503  Sterimol/B3: 3.66498
  Sterimol/B4: 9.03778  Sterimol/L: 20.805 
 
 Surface and Volume Properties
  Accessible surface: 724.142  Positive charged surface: 424.315  Negative charged surface: 299.827  Volume: 409.375
  Hydrophobic surface: 601.531  Hydrophilic surface: 122.611
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.