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OTAVA-ZINC01933710

 MMsINC code: MMs02569402
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NCc2ccccc2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C24H24N2O2S/c1-16-12-13-19-20(14-16)29-24(26-22(27)18-10-6-3-7-11-18)21(19)23(28)25-15-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,25,28)(H,26,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.83794  SlogP: 5.32154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777194  Sterimol/B1: 2.91246  Sterimol/B2: 4.26214  Sterimol/B3: 5.02823
  Sterimol/B4: 10.0561  Sterimol/L: 17.2943 
 
 Surface and Volume Properties
  Accessible surface: 696.596  Positive charged surface: 413.397  Negative charged surface: 283.199  Volume: 395.125
  Hydrophobic surface: 604.715  Hydrophilic surface: 91.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.