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OTAVA-ZINC01942832

 MMsINC code: MMs02572055
Type: Neutral
Formula: C24H23N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2c(-c2ccc(cc2)C)c1C
InChI:   InChI=1/C24H23N3O3S/c1-4-30-19-8-6-5-7-18(19)26-20(28)13-27-14-25-23-22(24(27)29)21(16(3)31-23)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=100.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -7.53446  SlogP: 5.18494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999367  Sterimol/B1: 2.39603  Sterimol/B2: 5.7176  Sterimol/B3: 6.41741
  Sterimol/B4: 6.91382  Sterimol/L: 18.4841 
 
 Surface and Volume Properties
  Accessible surface: 724.767  Positive charged surface: 451.458  Negative charged surface: 273.309  Volume: 408.625
  Hydrophobic surface: 607.563  Hydrophilic surface: 117.204
 
 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.