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PUBCHEM-ZINC04952635

 MMsINC code: MMs03185853
Type: Neutral
Formula: C7H15NO3S
SMILES:   S1(=O)(=O)CC(NC(C)C)C(O)C1
InChI:   InChI=1/C7H15NO3S/c1-5(2)8-6-3-12(10,11)4-7(6)9/h5-9H,3-4H2,1-2H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: -0.06937  SlogP: -0.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124616  Sterimol/B1: 2.69601  Sterimol/B2: 2.81865  Sterimol/B3: 3.79739
  Sterimol/B4: 5.52922  Sterimol/L: 10.7312 
 
 Surface and Volume Properties
  Accessible surface: 378.667  Positive charged surface: 234.897  Negative charged surface: 143.77  Volume: 173.875
  Hydrophobic surface: 201.866  Hydrophilic surface: 176.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03185854
PUBCHEM-ZINC04952635