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NCID-ZINC01603484

 MMsINC code: MMs02256150
Type: Neutral
Formula: C6H11NO5S
SMILES:   S(C(O)(C(O)=O)C)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO5S/c1-6(12,5(10)11)13-2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.222 g/mol  logS: -0.44609  SlogP: -1.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116122  Sterimol/B1: 1.969  Sterimol/B2: 3.23134  Sterimol/B3: 3.40696
  Sterimol/B4: 5.46118  Sterimol/L: 11.6491 
 
 Surface and Volume Properties
  Accessible surface: 388.789  Positive charged surface: 226.419  Negative charged surface: 162.37  Volume: 171.875
  Hydrophobic surface: 78.7182  Hydrophilic surface: 310.0708
 
 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


MMs02256151
NCID-ZINC01603484