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ASINEX-ZINC04206066

 MMsINC code: MMs00317684
Type: Neutral
Formula: C11H22N2O3S
SMILES:   S1(=O)(=O)CC(NCCCN2CCOCC2)CC1
InChI:   InChI=1/C11H22N2O3S/c14-17(15)9-2-11(10-17)12-3-1-4-13-5-7-16-8-6-13/h11-12H,1-10H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.374 g/mol  logS: -0.2104  SlogP: -0.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656308  Sterimol/B1: 2.2538  Sterimol/B2: 3.49838  Sterimol/B3: 4.24985
  Sterimol/B4: 5.1019  Sterimol/L: 15.6036 
 
 Surface and Volume Properties
  Accessible surface: 499.336  Positive charged surface: 381.252  Negative charged surface: 118.084  Volume: 247.5
  Hydrophobic surface: 391.69  Hydrophilic surface: 107.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00317685
ASINEX-ZINC04206066