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ASINEX-ZINC04012996

 MMsINC code: MMs00296283
Type: Ionized
Formula: C8H16NO3S+
SMILES:   S1(=O)(=O)CC([NH+]2CCOCC2)CC1
InChI:   InChI=1/C8H15NO3S/c10-13(11)6-1-8(7-13)9-2-4-12-5-3-9/h8H,1-7H2/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.286 g/mol  logS: -0.2173  SlogP: -1.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117623  Sterimol/B1: 2.43926  Sterimol/B2: 2.91721  Sterimol/B3: 3.23278
  Sterimol/B4: 4.81018  Sterimol/L: 10.9905 
 
 Surface and Volume Properties
  Accessible surface: 380.134  Positive charged surface: 274.621  Negative charged surface: 105.513  Volume: 185.625
  Hydrophobic surface: 271.482  Hydrophilic surface: 108.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00296282
ASINEX-ZINC04012996