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OTAVA-ZINC01933756

 MMsINC code: MMs02569447
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCC2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H24N2O2S/c1-14-9-10-16-17(13-14)26-20(18(16)21(25)23-11-5-6-12-23)22-19(24)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.51643  SlogP: 4.36114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637624  Sterimol/B1: 2.79021  Sterimol/B2: 3.81355  Sterimol/B3: 4.2884
  Sterimol/B4: 9.2715  Sterimol/L: 17.4119 
 
 Surface and Volume Properties
  Accessible surface: 628.607  Positive charged surface: 407.498  Negative charged surface: 221.108  Volume: 358.625
  Hydrophobic surface: 550.529  Hydrophilic surface: 78.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.