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PUBCHEM-ZINC00056706

 MMsINC code: MMs02630714
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(=O)(=O)(CC)c1cc(N)c(O)cc1
InChI:   InChI=1/C8H11NO3S/c1-2-13(11,12)6-3-4-8(10)7(9)5-6/h3-5,10H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=39.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.21171  SlogP: 0.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676905  Sterimol/B1: 2.42827  Sterimol/B2: 3.76137  Sterimol/B3: 3.84358
  Sterimol/B4: 4.40982  Sterimol/L: 11.9618 
 
 Surface and Volume Properties
  Accessible surface: 373.615  Positive charged surface: 222.904  Negative charged surface: 150.711  Volume: 175.375
  Hydrophobic surface: 190.873  Hydrophilic surface: 182.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.