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AURORAFEINCHEMIE-ZINC02577262

 MMsINC code: MMs00455046
Type: Neutral
Formula: C9H19NO3S
SMILES:   S(O)(=O)(=O)C1(N(CC)CC)CCCC1
InChI:   InChI=1/C9H19NO3S/c1-3-10(4-2)9(14(11,12)13)7-5-6-8-9/h3-8H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=113.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.321 g/mol  logS: -1.17528  SlogP: 0.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30119  Sterimol/B1: 3.42308  Sterimol/B2: 3.54558  Sterimol/B3: 3.87187
  Sterimol/B4: 5.25546  Sterimol/L: 9.66076 
 
 Surface and Volume Properties
  Accessible surface: 386.918  Positive charged surface: 249.695  Negative charged surface: 137.223  Volume: 202.375
  Hydrophobic surface: 250.054  Hydrophilic surface: 136.864
 
 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


MMs00455047
AURORAFEINCHEMIE-ZINC02577262