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ENAMINE-ZINC04983309

 MMsINC code: MMs01572039
Type: Neutral
Formula: C18H14N2O3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(=O)Nc1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H14N2O3S2/c1-12-6-7-15(16(10-12)20(22)23)19-18(21)14(17-5-3-9-25-17)11-13-4-2-8-24-13/h2-11H,1H3,(H,19,21)/b14-11+

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Potential Energy
Epot(MMFF94)=149.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -6.51567  SlogP: 5.20552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444224  Sterimol/B1: 3.6141  Sterimol/B2: 3.72885  Sterimol/B3: 3.94497
  Sterimol/B4: 6.35637  Sterimol/L: 16.9482 
 
 Surface and Volume Properties
  Accessible surface: 575.273  Positive charged surface: 272.147  Negative charged surface: 303.126  Volume: 326.25
  Hydrophobic surface: 485.076  Hydrophilic surface: 90.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.