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IBS-ZINC04311871

 MMsINC code: MMs01884107
Type: Neutral
Formula: C20H16N4O3S
SMILES:   s1cc(nc1/C(=C/Nc1ccc([N+](=O)[O-])cc1C)/C#N)-c1ccc(OC)cc1
InChI:   InChI=1/C20H16N4O3S/c1-13-9-16(24(25)26)5-8-18(13)22-11-15(10-21)20-23-19(12-28-20)14-3-6-17(27-2)7-4-14/h3-9,11-12,22H,1-2H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.439 g/mol  logS: -5.70648  SlogP: 5.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258554  Sterimol/B1: 2.34213  Sterimol/B2: 2.51691  Sterimol/B3: 2.70756
  Sterimol/B4: 7.25869  Sterimol/L: 22.5416 
 
 Surface and Volume Properties
  Accessible surface: 662.221  Positive charged surface: 314.544  Negative charged surface: 347.677  Volume: 356.75
  Hydrophobic surface: 486.558  Hydrophilic surface: 175.663
 
 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.