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ACROSORGANICS-ZINC02545126

 MMsINC code: MMs00014140
Type: Neutral
Formula: C4H9NO5S
SMILES:   S(O)(=O)(=O)CCC(N)C(O)=O
InChI:   InChI=1/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=10.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.184 g/mol  logS: 0.49994  SlogP: -1.8895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108346  Sterimol/B1: 3.18406  Sterimol/B2: 3.27769  Sterimol/B3: 3.36285
  Sterimol/B4: 4.10348  Sterimol/L: 11.0713 
 
 Surface and Volume Properties
  Accessible surface: 339.987  Positive charged surface: 178.009  Negative charged surface: 161.978  Volume: 137.625
  Hydrophobic surface: 70.4007  Hydrophilic surface: 269.5863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00014141
ACROSORGANICS-ZINC02545126