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IBS-ZINC04806466

 MMsINC code: MMs01894464
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cc(nc1/C(=C/Nc1ccc(OCCCC)cc1)/C#N)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H25N3O2S/c1-3-5-14-29-22-12-8-20(9-13-22)26-16-19(15-25)24-27-23(17-30-24)18-6-10-21(11-7-18)28-4-2/h6-13,16-17,26H,3-5,14H2,1-2H3/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.17757  SlogP: 6.36428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033834  Sterimol/B1: 2.37506  Sterimol/B2: 2.37721  Sterimol/B3: 2.54716
  Sterimol/B4: 8.32855  Sterimol/L: 26.2554 
 
 Surface and Volume Properties
  Accessible surface: 778.863  Positive charged surface: 455.29  Negative charged surface: 323.573  Volume: 417.5
  Hydrophobic surface: 630.922  Hydrophilic surface: 147.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.