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PUBCHEM-ZINC00381999

 MMsINC code: MMs02667826
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C1OCCCO1)C
InChI:   InChI=1/C11H15NO4S/c1-17(13,14)12-10-5-2-4-9(8-10)11-15-6-3-7-16-11/h2,4-5,8,11-12H,3,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=26.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.71304  SlogP: 1.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085478  Sterimol/B1: 2.16234  Sterimol/B2: 2.62218  Sterimol/B3: 4.54291
  Sterimol/B4: 6.28473  Sterimol/L: 13.8277 
 
 Surface and Volume Properties
  Accessible surface: 461.531  Positive charged surface: 302.614  Negative charged surface: 158.916  Volume: 225.5
  Hydrophobic surface: 360.203  Hydrophilic surface: 101.328
 
 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.