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PUBCHEM-ZINC05923019

 MMsINC code: MMs03444861
Type: Neutral
Formula: C4H11NO4S
SMILES:   S(OCC(N)CC)(O)(=O)=O
InChI:   InChI=1/C4H11NO4S/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.24192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.201 g/mol  logS: -0.08599  SlogP: -1.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10191  Sterimol/B1: 3.04509  Sterimol/B2: 3.12617  Sterimol/B3: 3.18017
  Sterimol/B4: 3.80925  Sterimol/L: 11.1415 
 
 Surface and Volume Properties
  Accessible surface: 341.091  Positive charged surface: 200.191  Negative charged surface: 140.9  Volume: 137.625
  Hydrophobic surface: 129.258  Hydrophilic surface: 211.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.