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PUBCHEM-ZINC00455972

 MMsINC code: MMs02686880
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O6S/c1-2-22-14(17)11-4-3-9-15(10-11)23(20,21)13-7-5-12(6-8-13)16(18)19/h5-8,11H,2-4,9-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -3.13291  SlogP: 1.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558239  Sterimol/B1: 3.20841  Sterimol/B2: 3.58369  Sterimol/B3: 4.55044
  Sterimol/B4: 6.03283  Sterimol/L: 17.805 
 
 Surface and Volume Properties
  Accessible surface: 558.034  Positive charged surface: 309.465  Negative charged surface: 248.569  Volume: 291.875
  Hydrophobic surface: 368.195  Hydrophilic surface: 189.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.