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ASINEX-ZINC04136184

 MMsINC code: MMs00309786
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC(NCCOC)C(O)C1
InChI:   InChI=1/C7H15NO4S/c1-12-3-2-8-6-4-13(10,11)5-7(6)9/h6-9H,2-5H2,1H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.44241  SlogP: -1.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783928  Sterimol/B1: 3.30889  Sterimol/B2: 3.45395  Sterimol/B3: 3.66186
  Sterimol/B4: 4.42742  Sterimol/L: 12.7464 
 
 Surface and Volume Properties
  Accessible surface: 410.231  Positive charged surface: 298.422  Negative charged surface: 111.81  Volume: 183.375
  Hydrophobic surface: 270.351  Hydrophilic surface: 139.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00309787
ASINEX-ZINC04136184