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PUBCHEM-ZINC05308861

 MMsINC code: MMs03236486
Type: Neutral
Formula: C16H14N2O5S
SMILES:   s1c2CCCc2cc1C(OCC(=O)Nc1ccccc1[N+](=O)[O-])=O
InChI:   InChI=1/C16H14N2O5S/c19-15(17-11-5-1-2-6-12(11)18(21)22)9-23-16(20)14-8-10-4-3-7-13(10)24-14/h1-2,5-6,8H,3-4,7,9H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=105.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -4.93353  SlogP: 2.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172761  Sterimol/B1: 2.3895  Sterimol/B2: 2.50468  Sterimol/B3: 3.72845
  Sterimol/B4: 6.62294  Sterimol/L: 18.5919 
 
 Surface and Volume Properties
  Accessible surface: 578.472  Positive charged surface: 314.737  Negative charged surface: 263.734  Volume: 295.125
  Hydrophobic surface: 428.707  Hydrophilic surface: 149.765
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.