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ASINEX-ZINC03865801

 MMsINC code: MMs00290776
Type: Neutral
Formula: C7H16NO2S+
SMILES:   S1(=O)(=O)CC([N+](C)(C)C)CC1
InChI:   InChI=1/C7H16NO2S/c1-8(2,3)7-4-5-11(9,10)6-7/h7H,4-6H2,1-3H3/q+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.276 g/mol  logS: 0.18017  SlogP: -0.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284994  Sterimol/B1: 1.969  Sterimol/B2: 3.47509  Sterimol/B3: 3.75008
  Sterimol/B4: 4.63071  Sterimol/L: 9.59789 
 
 Surface and Volume Properties
  Accessible surface: 344.811  Positive charged surface: 250.966  Negative charged surface: 93.845  Volume: 168.75
  Hydrophobic surface: 217.946  Hydrophilic surface: 126.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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: no related molecules available.