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ASINEX-ZINC04135994

 MMsINC code: MMs00309761
Type: Neutral
Formula: C8H17NO3S
SMILES:   S1(=O)(=O)CC(NCC(C)C)C(O)C1
InChI:   InChI=1/C8H17NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h6-10H,3-5H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.1457  SlogP: -0.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839414  Sterimol/B1: 2.93041  Sterimol/B2: 3.09827  Sterimol/B3: 3.1842
  Sterimol/B4: 5.19857  Sterimol/L: 12.0308 
 
 Surface and Volume Properties
  Accessible surface: 411.666  Positive charged surface: 263.72  Negative charged surface: 147.946  Volume: 192.625
  Hydrophobic surface: 241.656  Hydrophilic surface: 170.01
 
 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


MMs00309762
ASINEX-ZINC04135994