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IFLAB-ZINC04063845

 MMsINC code: MMs02011729
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cc(nc1/C(=C/Nc1cc(OCCCC)ccc1)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O2S/c1-3-4-12-28-21-7-5-6-19(13-21)25-15-18(14-24)23-26-22(16-29-23)17-8-10-20(27-2)11-9-17/h5-11,13,15-16,25H,3-4,12H2,1-2H3/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.85036  SlogP: 5.97418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307109  Sterimol/B1: 2.37605  Sterimol/B2: 2.37828  Sterimol/B3: 4.14093
  Sterimol/B4: 5.64913  Sterimol/L: 26.7526 
 
 Surface and Volume Properties
  Accessible surface: 745.846  Positive charged surface: 443.068  Negative charged surface: 302.779  Volume: 397.75
  Hydrophobic surface: 617.376  Hydrophilic surface: 128.47
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.