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OTAVA-ZINC04746863

 MMsINC code: MMs02585676
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(\N=C(/Nc1cc(C(C)C)c(O)cc1C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O3S/c1-16(2)21-15-22(18(4)14-23(21)27)25-24(19-8-6-5-7-9-19)26-30(28,29)20-12-10-17(3)11-13-20/h5-16,27H,1-4H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.95994  SlogP: 5.38004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133238  Sterimol/B1: 4.0533  Sterimol/B2: 5.21593  Sterimol/B3: 5.25483
  Sterimol/B4: 6.97252  Sterimol/L: 17.3815 
 
 Surface and Volume Properties
  Accessible surface: 681.91  Positive charged surface: 397.464  Negative charged surface: 284.447  Volume: 404
  Hydrophobic surface: 551.37  Hydrophilic surface: 130.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.