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PUBCHEM-ZINC05999469

 MMsINC code: MMs03483512
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(C(C[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C14H12N2O4S/c17-15(18)10-14(21-13-7-2-1-3-8-13)11-5-4-6-12(9-11)16(19)20/h1-9,14H,10H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=78.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -5.72512  SlogP: 3.8004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293411  Sterimol/B1: 3.8416  Sterimol/B2: 4.38077  Sterimol/B3: 4.7707
  Sterimol/B4: 8.23059  Sterimol/L: 11.254 
 
 Surface and Volume Properties
  Accessible surface: 493.92  Positive charged surface: 197.971  Negative charged surface: 295.949  Volume: 262
  Hydrophobic surface: 313.869  Hydrophilic surface: 180.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.