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ASINEX-ZINC00796771

 MMsINC code: MMs00168039
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H24N2O4S/c1-29-19-11-13-20(14-12-19)30(27,28)25-15-5-8-18(16-25)23(26)24-22-10-4-7-17-6-2-3-9-21(17)22/h2-4,6-7,9-14,18H,5,8,15-16H2,1H3,(H,24,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -5.53199  SlogP: 3.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044844  Sterimol/B1: 3.05862  Sterimol/B2: 3.61482  Sterimol/B3: 4.96419
  Sterimol/B4: 6.62451  Sterimol/L: 21.0257 
 
 Surface and Volume Properties
  Accessible surface: 689.563  Positive charged surface: 413.097  Negative charged surface: 265.904  Volume: 392.25
  Hydrophobic surface: 600.755  Hydrophilic surface: 88.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.