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PUBCHEM-ZINC06363865

 MMsINC code: MMs03688039
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O6S/c1-14(2,3)22-13(19)15-9(12(17)18)8-23-11-7-5-4-6-10(11)16(20)21/h4-7,9H,8H2,1-3H3,(H,15,19)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=81.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -4.42337  SlogP: 2.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498311  Sterimol/B1: 3.36139  Sterimol/B2: 3.6367  Sterimol/B3: 5.74883
  Sterimol/B4: 6.18735  Sterimol/L: 16.2724 
 
 Surface and Volume Properties
  Accessible surface: 578.705  Positive charged surface: 316.76  Negative charged surface: 261.945  Volume: 296.75
  Hydrophobic surface: 315.212  Hydrophilic surface: 263.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03688040
PUBCHEM-ZINC06363865