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PUBCHEM-ZINC05113818

 MMsINC code: MMs03201939
Type: Neutral
Formula: C7H13NO5S
SMILES:   S(CC(O)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H13NO5S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: -0.26469  SlogP: -1.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723077  Sterimol/B1: 3.0018  Sterimol/B2: 3.30023  Sterimol/B3: 3.49555
  Sterimol/B4: 3.95708  Sterimol/L: 14.1976 
 
 Surface and Volume Properties
  Accessible surface: 428.409  Positive charged surface: 266.712  Negative charged surface: 161.698  Volume: 188.875
  Hydrophobic surface: 118.393  Hydrophilic surface: 310.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03201940
PUBCHEM-ZINC05113818