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ASINEX-ZINC00178225

 MMsINC code: MMs00085515
Type: Neutral
Formula: C11H24N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC)C)CCC
InChI:   InChI=1/C11H24N2O2S/c1-4-10-16(14,15)13-8-6-12(7-9-13)11(3)5-2/h11H,4-10H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.391 g/mol  logS: -0.90648  SlogP: 1.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123402  Sterimol/B1: 2.95968  Sterimol/B2: 3.14618  Sterimol/B3: 4.2129
  Sterimol/B4: 5.57928  Sterimol/L: 14.3795 
 
 Surface and Volume Properties
  Accessible surface: 475.492  Positive charged surface: 344.393  Negative charged surface: 131.098  Volume: 250.25
  Hydrophobic surface: 354.283  Hydrophilic surface: 121.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00085516
ASINEX-ZINC00178225