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ASINEX-ZINC00884990

 MMsINC code: MMs00207643
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO
InChI:   InChI=1/C23H27N3O2S/c1-14-5-6-20(17(4)9-14)25-23(29)26(7-8-27)13-18-12-19-16(3)10-15(2)11-21(19)24-22(18)28/h5-6,9-12,27H,7-8,13H2,1-4H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=140.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.78971  SlogP: 3.94708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506404  Sterimol/B1: 2.52184  Sterimol/B2: 3.46994  Sterimol/B3: 4.43525
  Sterimol/B4: 8.99559  Sterimol/L: 18.5086 
 
 Surface and Volume Properties
  Accessible surface: 677.281  Positive charged surface: 437.404  Negative charged surface: 239.877  Volume: 402.5
  Hydrophobic surface: 539.637  Hydrophilic surface: 137.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.