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ASINEX-ZINC04838559

 MMsINC code: MMs00376733
Type: Neutral
Formula: C25H24N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(OCCCC)ccc2)cc1)C
InChI:   InChI=1/C25H24N2O2S/c1-3-4-14-29-21-7-5-6-19(16-21)24(28)26-20-11-9-18(10-12-20)25-27-22-13-8-17(2)15-23(22)30-25/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -8.29414  SlogP: 6.70292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0070399  Sterimol/B1: 2.2827  Sterimol/B2: 2.49961  Sterimol/B3: 3.21665
  Sterimol/B4: 7.15091  Sterimol/L: 26.4514 
 
 Surface and Volume Properties
  Accessible surface: 756.977  Positive charged surface: 450.665  Negative charged surface: 306.312  Volume: 411.25
  Hydrophobic surface: 667.326  Hydrophilic surface: 89.651
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.