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ASINEX-ZINC00758827

 MMsINC code: MMs00157524
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-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7071 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: 0.082664  Sterimol/B1: 3.92384  Sterimol/B2: 4.49926  Sterimol/B3: 4.51731
  Sterimol/B4: 7.44504  Sterimol/L: 16.891 
 
 Surface and Volume Properties
  Accessible surface: 619.881  Positive charged surface: 385.868  Negative charged surface: 234.013  Volume: 362
  Hydrophobic surface: 541.544  Hydrophilic surface: 78.337
 
 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.