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ASINEX-ZINC00875425

 MMsINC code: MMs00203417
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C24H25N3O5S/c1-3-31-17-8-6-16(7-9-17)26-23(30)14-33-24-19(13-25)18(12-22(29)27-24)15-5-10-20(28)21(11-15)32-4-2/h5-11,18,28H,3-4,12,14H2,1-2H3,(H,26,30)(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -5.89363  SlogP: 3.90018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455614  Sterimol/B1: 3.41073  Sterimol/B2: 4.71944  Sterimol/B3: 5.00777
  Sterimol/B4: 6.54177  Sterimol/L: 24.9119 
 
 Surface and Volume Properties
  Accessible surface: 789.445  Positive charged surface: 487.125  Negative charged surface: 302.32  Volume: 428.875
  Hydrophobic surface: 493.278  Hydrophilic surface: 296.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.