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ASINEX-ZINC00681830

 MMsINC code: MMs00148735
Type: Neutral
Formula: C25H24N2O2S
SMILES:   s1c(ccc1C)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C25H24N2O2S/c1-15-7-12-23(30-15)25-24-21(26-19-5-3-4-6-20(19)27-25)13-17(14-22(24)28)16-8-10-18(29-2)11-9-16/h3-12,17,25-27H,13-14H2,1-2H3/t17-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=155.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -5.5939  SlogP: 6.14012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130356  Sterimol/B1: 2.33107  Sterimol/B2: 2.83815  Sterimol/B3: 6.49069
  Sterimol/B4: 7.93088  Sterimol/L: 17.7127 
 
 Surface and Volume Properties
  Accessible surface: 667.552  Positive charged surface: 451.869  Negative charged surface: 215.684  Volume: 396.375
  Hydrophobic surface: 589.12  Hydrophilic surface: 78.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.