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IBS-ZINC04817117

 MMsINC code: MMs01898333
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1cc(nc1/C(=C/Nc1ccc(OCC)cc1)/C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H17N3O3S/c1-2-25-17-6-4-16(5-7-17)23-11-15(10-22)21-24-18(12-28-21)14-3-8-19-20(9-14)27-13-26-19/h3-9,11-12,23H,2,13H2,1H3/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.03809  SlogP: 4.91408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0032253  Sterimol/B1: 2.39094  Sterimol/B2: 2.69882  Sterimol/B3: 3.24617
  Sterimol/B4: 6.73364  Sterimol/L: 22.4124 
 
 Surface and Volume Properties
  Accessible surface: 679.232  Positive charged surface: 376.469  Negative charged surface: 302.763  Volume: 360.25
  Hydrophobic surface: 504.257  Hydrophilic surface: 174.975
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.