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NCID-ZINC01603485

 MMsINC code: MMs02256152
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)=45.2057 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: 0.139225  Sterimol/B1: 2.00081  Sterimol/B2: 3.65227  Sterimol/B3: 3.86037
  Sterimol/B4: 4.65093  Sterimol/L: 11.7282 
 
 Surface and Volume Properties
  Accessible surface: 389.37  Positive charged surface: 227.882  Negative charged surface: 161.487  Volume: 171.25
  Hydrophobic surface: 79.7889  Hydrophilic surface: 309.5811
 
 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


MMs02256153
NCID-ZINC01603485