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ENAMINE-ZINC05884907

 MMsINC code: MMs01644327
Type: Neutral
Formula: C16H14N2O5S
SMILES:   s1cccc1\C=C\C(OC(C(=O)Nc1ccccc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C16H14N2O5S/c1-11(23-15(19)9-8-12-5-4-10-24-12)16(20)17-13-6-2-3-7-14(13)18(21)22/h2-11H,1H3,(H,17,20)/b9-8+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=89.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -5.19297  SlogP: 3.2399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391165  Sterimol/B1: 2.25405  Sterimol/B2: 2.62565  Sterimol/B3: 5.59917
  Sterimol/B4: 6.36292  Sterimol/L: 18.782 
 
 Surface and Volume Properties
  Accessible surface: 592.132  Positive charged surface: 256.289  Negative charged surface: 335.843  Volume: 299.75
  Hydrophobic surface: 435.938  Hydrophilic surface: 156.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.