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IBS-ZINC04817095

 MMsINC code: MMs01898318
Type: Neutral
Formula: C24H25N3OS
SMILES:   s1cc(nc1/C(=C/Nc1cc(OCCCC)ccc1)/C#N)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H25N3OS/c1-4-5-11-28-22-8-6-7-21(13-22)26-15-20(14-25)24-27-23(16-29-24)19-10-9-17(2)18(3)12-19/h6-10,12-13,15-16,26H,4-5,11H2,1-3H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -6.74782  SlogP: 6.58242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371534  Sterimol/B1: 2.42359  Sterimol/B2: 2.54006  Sterimol/B3: 3.49918
  Sterimol/B4: 6.02306  Sterimol/L: 25.5139 
 
 Surface and Volume Properties
  Accessible surface: 745.164  Positive charged surface: 419.427  Negative charged surface: 325.737  Volume: 405.5
  Hydrophobic surface: 629.237  Hydrophilic surface: 115.927
 
 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.