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IBS-ZINC02269474

 MMsINC code: MMs01819673
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(nc1/C(=C\Nc1ccc(OCCCC)cc1)/C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C23H21N3O3S/c1-2-3-10-27-19-7-5-18(6-8-19)25-13-17(12-24)23-26-20(14-30-23)16-4-9-21-22(11-16)29-15-28-21/h4-9,11,13-14,25H,2-3,10,15H2,1H3/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.75508  SlogP: 5.69428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781359  Sterimol/B1: 2.52016  Sterimol/B2: 2.53864  Sterimol/B3: 5.86771
  Sterimol/B4: 9.44678  Sterimol/L: 20.2509 
 
 Surface and Volume Properties
  Accessible surface: 720.352  Positive charged surface: 414.785  Negative charged surface: 305.567  Volume: 395.625
  Hydrophobic surface: 549.392  Hydrophilic surface: 170.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.