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NCID-ZINC01691086

 MMsINC code: MMs02323238
Type: Neutral
Formula: C5H11NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)CC
InChI:   InChI=1/C5H11NO5S/c1-2-12(10,11)6-4(3-7)5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=1.36192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.211 g/mol  logS: 0.48049  SlogP: -1.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113799  Sterimol/B1: 3.04863  Sterimol/B2: 3.09457  Sterimol/B3: 4.21643
  Sterimol/B4: 4.25154  Sterimol/L: 10.8907 
 
 Surface and Volume Properties
  Accessible surface: 359.874  Positive charged surface: 222.901  Negative charged surface: 136.973  Volume: 157.25
  Hydrophobic surface: 136.722  Hydrophilic surface: 223.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02323239
NCID-ZINC01691086