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PUBCHEM-ZINC00472817

 MMsINC code: MMs02688049
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(CC(OC)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C11H15NO5S/c1-8-4-5-10(6-11(8)12(13)14)18(15,16)7-9(2)17-3/h4-6,9H,7H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -2.94612  SlogP: 1.71182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899086  Sterimol/B1: 3.45486  Sterimol/B2: 3.60298  Sterimol/B3: 4.05599
  Sterimol/B4: 5.12937  Sterimol/L: 14.16 
 
 Surface and Volume Properties
  Accessible surface: 478.178  Positive charged surface: 263.209  Negative charged surface: 214.969  Volume: 236.75
  Hydrophobic surface: 327.723  Hydrophilic surface: 150.455
 
 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.