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PUBCHEM-ZINC06249179

 MMsINC code: MMs03638118
Type: Neutral
Formula: C8H18N2O3S
SMILES:   S(=O)(=O)(NCCCN1CCOCC1)C
InChI:   InChI=1/C8H18N2O3S/c1-14(11,12)9-3-2-4-10-5-7-13-8-6-10/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.309 g/mol  logS: 0.20986  SlogP: -0.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05397  Sterimol/B1: 2.7581  Sterimol/B2: 2.90431  Sterimol/B3: 3.64552
  Sterimol/B4: 4.67205  Sterimol/L: 14.0969 
 
 Surface and Volume Properties
  Accessible surface: 439.489  Positive charged surface: 330.142  Negative charged surface: 109.347  Volume: 204
  Hydrophobic surface: 329.785  Hydrophilic surface: 109.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03638119
PUBCHEM-ZINC06249179