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PUBCHEM-ZINC05357465

MMsINC code: MMs03247499

Type: Ionized
Formula: C5H9N2O3S-
SMILES:   S(N=O)C(C(N)C(=O)[O-])(C)C
InChI:   InChI=1/C5H10N2O3S/c1-5(2,11-7-10)3(6)4(8)9/h3H,6H2,1-2H3,(H,8,9)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.204 g/mol  logS: -1.72383  SlogP: -0.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339325  Sterimol/B1: 2.24925  Sterimol/B2: 3.3108  Sterimol/B3: 3.61868
  Sterimol/B4: 5.03651  Sterimol/L: 10.1842 
 
 Surface and Volume Properties
  Accessible surface: 331.809  Positive charged surface: 143.369  Negative charged surface: 188.439  Volume: 148.375
  Hydrophobic surface: 186.486  Hydrophilic surface: 145.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03247498
PUBCHEM-ZINC05357465