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NCID-ZINC01722064

 MMsINC code: MMs02346617
Type: Neutral
Formula: C8H20N2O2S
SMILES:   S(=O)(=O)(CCN(C)C)CCN(C)C
InChI:   InChI=1/C8H20N2O2S/c1-9(2)5-7-13(11,12)8-6-10(3)4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.326 g/mol  logS: 0.50251  SlogP: -0.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646833  Sterimol/B1: 2.56585  Sterimol/B2: 3.08069  Sterimol/B3: 3.69336
  Sterimol/B4: 3.88719  Sterimol/L: 14.7738 
 
 Surface and Volume Properties
  Accessible surface: 445.765  Positive charged surface: 377.618  Negative charged surface: 68.1478  Volume: 208.125
  Hydrophobic surface: 381.073  Hydrophilic surface: 64.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02346618
NCID-ZINC01722064