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ASINEX-ZINC00884598

 MMsINC code: MMs00207486
Type: Neutral
Formula: C26H27N3OS2
SMILES:   s1cccc1CN(Cc1cc2c(nc1O)c(cc(c2)C)C)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C26H27N3OS2/c1-17-12-18(2)24-21(13-17)14-22(25(30)28-24)15-29(16-23-10-7-11-32-23)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-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.654 g/mol  logS: -7.56174  SlogP: 6.88494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122011  Sterimol/B1: 2.55133  Sterimol/B2: 3.44015  Sterimol/B3: 6.51449
  Sterimol/B4: 10.6595  Sterimol/L: 15.8655 
 
 Surface and Volume Properties
  Accessible surface: 747.761  Positive charged surface: 399.899  Negative charged surface: 343.117  Volume: 448.375
  Hydrophobic surface: 609.723  Hydrophilic surface: 138.038
 
 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.