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ASINEX-ZINC00884660

 MMsINC code: MMs00207513
Type: Neutral
Formula: C26H27N3OS2
SMILES:   s1cccc1CN(Cc1cc2c(nc1O)cc(cc2C)C)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C26H27N3OS2/c1-17-12-18(2)23-14-21(25(30)28-24(23)13-17)15-29(16-22-10-7-11-32-22)26(31)27-19(3)20-8-5-4-6-9-20/h4-14,19H,15-16H2,1-3H3,(H,27,31)(H,28,30)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.654 g/mol  logS: -7.87519  SlogP: 6.88494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995679  Sterimol/B1: 3.29853  Sterimol/B2: 3.60046  Sterimol/B3: 5.42455
  Sterimol/B4: 8.66885  Sterimol/L: 18.3784 
 
 Surface and Volume Properties
  Accessible surface: 721.214  Positive charged surface: 381.295  Negative charged surface: 335.61  Volume: 449.5
  Hydrophobic surface: 577.45  Hydrophilic surface: 143.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.