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OTAVA-ZINC05332925

MMsINC code: MMs02592156

Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNc1ccccc1CC
InChI:   InChI=1/C24H26N2O3S/c1-4-17-8-6-7-9-20(17)25-14-21(27)26-23-22(24(28)29-5-2)19(15-30-23)18-12-10-16(3)11-13-18/h6-13,15,25H,4-5,14H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -7.42771  SlogP: 5.51319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201346  Sterimol/B1: 2.50745  Sterimol/B2: 3.19968  Sterimol/B3: 3.3022
  Sterimol/B4: 9.3648  Sterimol/L: 20.8367 
 
 Surface and Volume Properties
  Accessible surface: 738.403  Positive charged surface: 437.691  Negative charged surface: 300.712  Volume: 412.5
  Hydrophobic surface: 621.39  Hydrophilic surface: 117.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.