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OTAVA-ZINC05485940

 MMsINC code: MMs02598386
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1CC)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C24H23N3O2S/c1-4-17-7-5-6-8-20(17)26-21(28)12-27-14-25-23-22(24(27)29)19(13-30-23)18-10-9-15(2)11-16(18)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.99309  SlogP: 5.34861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136658  Sterimol/B1: 2.42842  Sterimol/B2: 4.67582  Sterimol/B3: 7.10895
  Sterimol/B4: 7.5927  Sterimol/L: 15.62 
 
 Surface and Volume Properties
  Accessible surface: 688.416  Positive charged surface: 410.343  Negative charged surface: 278.073  Volume: 397.75
  Hydrophobic surface: 590.03  Hydrophilic surface: 98.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.