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ASINEX-ZINC01358881

 MMsINC code: MMs00245316
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)CCC)CCc1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-2-8-20(27)26(14-13-16-9-4-3-5-10-16)15-19-24-22(28)21-17-11-6-7-12-18(17)29-23(21)25-19/h3-5,9-10H,2,6-8,11-15H2,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=59.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.86557  SlogP: 4.27161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111861  Sterimol/B1: 2.2846  Sterimol/B2: 3.65145  Sterimol/B3: 5.18663
  Sterimol/B4: 11.7299  Sterimol/L: 17.2931 
 
 Surface and Volume Properties
  Accessible surface: 708.361  Positive charged surface: 464.368  Negative charged surface: 243.994  Volume: 398.875
  Hydrophobic surface: 595.527  Hydrophilic surface: 112.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.