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ASINEX-ZINC00758826

 MMsINC code: MMs00157523
Type: Neutral
Formula: C20H24N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCC2)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C20H24N2O2S2/c1-13-7-8-14-16(12-13)26-19(21-18(23)15-6-5-11-25-15)17(14)20(24)22-9-3-2-4-10-22/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,21,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -5.52487  SlogP: 4.81274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881642  Sterimol/B1: 3.69706  Sterimol/B2: 4.59365  Sterimol/B3: 4.75254
  Sterimol/B4: 7.37713  Sterimol/L: 16.818 
 
 Surface and Volume Properties
  Accessible surface: 622.046  Positive charged surface: 390.615  Negative charged surface: 231.431  Volume: 363
  Hydrophobic surface: 546.816  Hydrophilic surface: 75.23
 
 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.