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PUBCHEM-ZINC05828447

 MMsINC code: MMs03403917
Type: Neutral
Formula: C5H9N3O2S
SMILES:   S=C(NN\C(=C\C)\C(O)=O)N
InChI:   InChI=1/C5H9N3O2S/c1-2-3(4(9)10)7-8-5(6)11/h2,7H,1H3,(H,9,10)(H3,6,8,11)/b3-2+

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Potential Energy
Epot(MMFF94)=38.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.212 g/mol  logS: -0.83568  SlogP: -0.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122309  Sterimol/B1: 2.37402  Sterimol/B2: 2.37586  Sterimol/B3: 3.08912
  Sterimol/B4: 5.45081  Sterimol/L: 10.9949 
 
 Surface and Volume Properties
  Accessible surface: 354.206  Positive charged surface: 190.081  Negative charged surface: 164.125  Volume: 149.5
  Hydrophobic surface: 90.8045  Hydrophilic surface: 263.4015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03403918
PUBCHEM-ZINC05828447