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NCID-ZINC01611162

 MMsINC code: MMs02261861
Type: Neutral
Formula: C7H16N2O4S2
SMILES:   S(CCC(N)C(=O)NCCS(O)(=O)=O)C
InChI:   InChI=1/C7H16N2O4S2/c1-14-4-2-6(8)7(10)9-3-5-15(11,12)13/h6H,2-5,8H2,1H3,(H,9,10)(H,11,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=13.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.347 g/mol  logS: -0.66867  SlogP: -1.4949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405864  Sterimol/B1: 2.2123  Sterimol/B2: 3.01092  Sterimol/B3: 3.35806
  Sterimol/B4: 5.94078  Sterimol/L: 15.9726 
 
 Surface and Volume Properties
  Accessible surface: 483.719  Positive charged surface: 287.137  Negative charged surface: 196.582  Volume: 217
  Hydrophobic surface: 225.835  Hydrophilic surface: 257.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02261862
NCID-ZINC01611162