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PUBCHEM-ZINC05410811

 MMsINC code: MMs03260317
Type: Neutral
Formula: C4H10N2O4S
SMILES:   S(=O)(=O)(N)CCC(N)C(O)=O
InChI:   InChI=1/C4H10N2O4S/c5-3(4(7)8)1-2-11(6,9)10/h3H,1-2,5H2,(H,7,8)(H2,6,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.992565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.2 g/mol  logS: 0.3234  SlogP: -1.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103025  Sterimol/B1: 3.19266  Sterimol/B2: 3.39932  Sterimol/B3: 3.4593
  Sterimol/B4: 4.16499  Sterimol/L: 11.2837 
 
 Surface and Volume Properties
  Accessible surface: 347.194  Positive charged surface: 197.618  Negative charged surface: 149.576  Volume: 142.875
  Hydrophobic surface: 65.7552  Hydrophilic surface: 281.4388
 
 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


MMs03260318
PUBCHEM-ZINC05410811