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NCID-ZINC01603681

 MMsINC code: MMs02256319
Type: Neutral
Formula: C6H11NO7S
SMILES:   S(OCC(OCC(N)C(O)=O)=O)(=O)(=O)C
InChI:   InChI=1/C6H11NO7S/c1-15(11,12)14-3-5(8)13-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=43.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.22 g/mol  logS: -0.05164  SlogP: -2.0823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601517  Sterimol/B1: 2.30244  Sterimol/B2: 2.796  Sterimol/B3: 4.2973
  Sterimol/B4: 4.34163  Sterimol/L: 14.0145 
 
 Surface and Volume Properties
  Accessible surface: 432.141  Positive charged surface: 242.049  Negative charged surface: 190.092  Volume: 184.75
  Hydrophobic surface: 157.107  Hydrophilic surface: 275.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.