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PUBCHEM-ZINC03024731

 MMsINC code: MMs02981784
Type: Neutral
Formula: C14H18N2O7S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NC(C)C
InChI:   InChI=1/C14H18N2O7S/c1-4-23-13(17)8-24(21,22)12-6-5-10(7-11(12)16(19)20)14(18)15-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=67.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.371 g/mol  logS: -3.85173  SlogP: 1.0698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0446265  Sterimol/B1: 2.09611  Sterimol/B2: 3.14451  Sterimol/B3: 5.51924
  Sterimol/B4: 5.57144  Sterimol/L: 19.4388 
 
 Surface and Volume Properties
  Accessible surface: 596.851  Positive charged surface: 333.512  Negative charged surface: 263.338  Volume: 299.375
  Hydrophobic surface: 354.444  Hydrophilic surface: 242.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.