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PUBCHEM-ZINC03642978

 MMsINC code: MMs03032053
Type: Neutral
Formula: C7H17NO4S2
SMILES:   S(=O)(=O)(CCN(CCS(=O)(=O)C)C)C
InChI:   InChI=1/C7H17NO4S2/c1-8(4-6-13(2,9)10)5-7-14(3,11)12/h4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=17.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.348 g/mol  logS: 0.28923  SlogP: -0.9926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637911  Sterimol/B1: 2.03254  Sterimol/B2: 2.87055  Sterimol/B3: 3.74621
  Sterimol/B4: 5.44343  Sterimol/L: 15.3695 
 
 Surface and Volume Properties
  Accessible surface: 448.479  Positive charged surface: 267.99  Negative charged surface: 180.489  Volume: 210.875
  Hydrophobic surface: 310.922  Hydrophilic surface: 137.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03032054
PUBCHEM-ZINC03642978