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ENAMINE-ZINC06237956

 MMsINC code: MMs01660102
Type: Neutral
Formula: C19H12N2O2S
SMILES:   s1c2c(nc1\C=C\c1ccc([N+](=O)[O-])cc1)c1c(cc2)cccc1
InChI:   InChI=1/C19H12N2O2S/c22-21(23)15-9-5-13(6-10-15)7-12-18-20-19-16-4-2-1-3-14(16)8-11-17(19)24-18/h1-12H/b12-7+

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Potential Energy
Epot(MMFF94)=97.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.383 g/mol  logS: -6.8172  SlogP: 5.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64311e-07  Sterimol/B1: 2.18092  Sterimol/B2: 2.18908  Sterimol/B3: 3.35415
  Sterimol/B4: 6.51607  Sterimol/L: 19.0931 
 
 Surface and Volume Properties
  Accessible surface: 567.27  Positive charged surface: 235.931  Negative charged surface: 320.268  Volume: 301
  Hydrophobic surface: 461.743  Hydrophilic surface: 105.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.