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AURORAFEINCHEMIE-ZINC04772825

 MMsINC code: MMs00470846
Type: Neutral
Formula: C9H17NO5S2
SMILES:   S(CCC(NC1CS(=O)(=O)CC1O)C(O)=O)C
InChI:   InChI=1/C9H17NO5S2/c1-16-3-2-6(9(12)13)10-7-4-17(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.369 g/mol  logS: -0.60444  SlogP: -1.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110301  Sterimol/B1: 2.71729  Sterimol/B2: 3.04275  Sterimol/B3: 3.39302
  Sterimol/B4: 8.09896  Sterimol/L: 13.3455 
 
 Surface and Volume Properties
  Accessible surface: 474.804  Positive charged surface: 265.891  Negative charged surface: 208.913  Volume: 238
  Hydrophobic surface: 231.041  Hydrophilic surface: 243.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00470847
AURORAFEINCHEMIE-ZINC04772825