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ENAMINE-ZINC06549363

 MMsINC code: MMs01670584
Type: Neutral
Formula: C18H14N2O4S
SMILES:   s1c2c(nc1C(OC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C)cccc2
InChI:   InChI=1/C18H14N2O4S/c1-12(18-19-15-4-2-3-5-16(15)25-18)24-17(21)11-8-13-6-9-14(10-7-13)20(22)23/h2-12H,1H3/b11-8+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=81.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -5.6747  SlogP: 4.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385384  Sterimol/B1: 2.14706  Sterimol/B2: 2.39938  Sterimol/B3: 5.16735
  Sterimol/B4: 7.22754  Sterimol/L: 20.0361 
 
 Surface and Volume Properties
  Accessible surface: 609.135  Positive charged surface: 274.158  Negative charged surface: 334.977  Volume: 314.75
  Hydrophobic surface: 452.574  Hydrophilic surface: 156.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.