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PUBCHEM-ZINC05502851

 MMsINC code: MMs03289822
Type: Neutral
Formula: C7H18N2O2S
SMILES:   S(=O)(=O)(N(C)C)NCCCCC
InChI:   InChI=1/C7H18N2O2S/c1-4-5-6-7-8-12(10,11)9(2)3/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.299 g/mol  logS: -0.73129  SlogP: 0.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807527  Sterimol/B1: 3.04749  Sterimol/B2: 3.15862  Sterimol/B3: 4.26044
  Sterimol/B4: 4.63981  Sterimol/L: 13.9012 
 
 Surface and Volume Properties
  Accessible surface: 420.547  Positive charged surface: 325.309  Negative charged surface: 95.2378  Volume: 193
  Hydrophobic surface: 314.858  Hydrophilic surface: 105.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.