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IBS-ZINC05093482

 MMsINC code: MMs01922215
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1cc(nc1/C(=C\Nc1cc(OC)c([N+](=O)[O-])cc1C)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C21H18N4O3S/c1-13-4-6-15(7-5-13)18-12-29-21(24-18)16(10-22)11-23-17-9-20(28-3)19(25(26)27)8-14(17)2/h4-9,11-12,23H,1-3H3/b16-11+

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Potential Energy
Epot(MMFF94)=143.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -6.1804  SlogP: 5.32032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387736  Sterimol/B1: 2.43983  Sterimol/B2: 2.56681  Sterimol/B3: 4.99229
  Sterimol/B4: 6.21172  Sterimol/L: 21.3374 
 
 Surface and Volume Properties
  Accessible surface: 681.076  Positive charged surface: 342.986  Negative charged surface: 338.09  Volume: 376.875
  Hydrophobic surface: 520.777  Hydrophilic surface: 160.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.