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IBS-ZINC01438234

 MMsINC code: MMs01767767
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C24H25N3O4S/c1-4-31-21-10-16(6-8-20(21)28)17-11-22(29)27-24(18(17)12-25)32-13-23(30)26-19-7-5-14(2)9-15(19)3/h5-10,17,28H,4,11,13H2,1-3H3,(H,26,30)(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -6.15043  SlogP: 4.11832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507709  Sterimol/B1: 2.98845  Sterimol/B2: 4.97384  Sterimol/B3: 5.33941
  Sterimol/B4: 6.90305  Sterimol/L: 22.6189 
 
 Surface and Volume Properties
  Accessible surface: 757.731  Positive charged surface: 455.205  Negative charged surface: 302.526  Volume: 419.625
  Hydrophobic surface: 503.014  Hydrophilic surface: 254.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.