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PUBCHEM-ZINC01845744

 MMsINC code: MMs02823868
Type: Neutral
Formula: C8H20N2O2S
SMILES:   S(=O)(=O)(NCCCC)NCCCC
InChI:   InChI=1/C8H20N2O2S/c1-3-5-7-9-13(11,12)10-8-6-4-2/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.326 g/mol  logS: -1.18469  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600566  Sterimol/B1: 2.13023  Sterimol/B2: 2.77723  Sterimol/B3: 3.08069
  Sterimol/B4: 6.25598  Sterimol/L: 14.7156 
 
 Surface and Volume Properties
  Accessible surface: 456.828  Positive charged surface: 325.895  Negative charged surface: 130.933  Volume: 207.375
  Hydrophobic surface: 305.002  Hydrophilic surface: 151.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.