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OAKWOOD-ZINC04312810

 MMsINC code: MMs02553089
Type: Neutral
Formula: C8H18N2O2S
SMILES:   S(=O)(=O)(NCCC1NCCCC1)C
InChI:   InChI=1/C8H18N2O2S/c1-13(11,12)10-7-5-8-4-2-3-6-9-8/h8-10H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.31 g/mol  logS: -0.12186  SlogP: 0.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847131  Sterimol/B1: 2.22601  Sterimol/B2: 3.26683  Sterimol/B3: 4.29585
  Sterimol/B4: 4.29846  Sterimol/L: 12.9718 
 
 Surface and Volume Properties
  Accessible surface: 419.742  Positive charged surface: 296.868  Negative charged surface: 122.874  Volume: 194
  Hydrophobic surface: 309.435  Hydrophilic surface: 110.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02553090
OAKWOOD-ZINC04312810