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PUBCHEM-ZINC03138958

 MMsINC code: MMs03000495
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-10-6-5-7-12(11(10)2)15-21(19,20)14-9-4-3-8-13(14)16(17)18/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=82.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.47134  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117571  Sterimol/B1: 3.42467  Sterimol/B2: 3.85485  Sterimol/B3: 4.86449
  Sterimol/B4: 5.1938  Sterimol/L: 13.0366 
 
 Surface and Volume Properties
  Accessible surface: 480.25  Positive charged surface: 220.383  Negative charged surface: 259.867  Volume: 262.375
  Hydrophobic surface: 358.018  Hydrophilic surface: 122.232
 
 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.