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ASINEX-ZINC04136195

 MMsINC code: MMs00309792
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC(NCCCO)C(O)C1
InChI:   InChI=1/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.58582  SlogP: -1.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082848  Sterimol/B1: 2.52813  Sterimol/B2: 2.65269  Sterimol/B3: 3.85082
  Sterimol/B4: 5.61248  Sterimol/L: 12.9679 
 
 Surface and Volume Properties
  Accessible surface: 405.046  Positive charged surface: 273.543  Negative charged surface: 131.503  Volume: 181.125
  Hydrophobic surface: 215.505  Hydrophilic surface: 189.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00309793
ASINEX-ZINC04136195