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ASINEX-ZINC04992808

 MMsINC code: MMs00425025
Type: Neutral
Formula: C8H15NO4S
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(O)=O)C
InChI:   InChI=1/C8H15NO4S/c1-14(12,13)9-8(7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=30.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.86598  SlogP: 0.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265339  Sterimol/B1: 3.52079  Sterimol/B2: 3.60563  Sterimol/B3: 3.84076
  Sterimol/B4: 4.41711  Sterimol/L: 10.3829 
 
 Surface and Volume Properties
  Accessible surface: 367.012  Positive charged surface: 227.344  Negative charged surface: 139.669  Volume: 188
  Hydrophobic surface: 230.111  Hydrophilic surface: 136.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00425026
ASINEX-ZINC04992808