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PUBCHEM-ZINC02745292

 MMsINC code: MMs02915328
Type: Neutral
Formula: C6H16N2O2S
SMILES:   S(=O)(=O)(NCCCN(C)C)C
InChI:   InChI=1/C6H16N2O2S/c1-8(2)6-4-5-7-11(3,9)10/h7H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=-3.19255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.272 g/mol  logS: 0.50134  SlogP: -0.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865979  Sterimol/B1: 2.18359  Sterimol/B2: 2.62204  Sterimol/B3: 3.79034
  Sterimol/B4: 4.5188  Sterimol/L: 12.9058 
 
 Surface and Volume Properties
  Accessible surface: 392.088  Positive charged surface: 295.354  Negative charged surface: 96.7335  Volume: 173.875
  Hydrophobic surface: 295.734  Hydrophilic surface: 96.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02915329
PUBCHEM-ZINC02745292