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PUBCHEM-ZINC05612428

 MMsINC code: MMs03324095
Type: Neutral
Formula: C5H8N2O4S
SMILES:   S=C(NC(CC(O)=O)C(O)=O)N
InChI:   InChI=1/C5H8N2O4S/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=1.04189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.195 g/mol  logS: -0.61899  SlogP: -1.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149127  Sterimol/B1: 2.57489  Sterimol/B2: 4.21669  Sterimol/B3: 4.40394
  Sterimol/B4: 5.07029  Sterimol/L: 9.91808 
 
 Surface and Volume Properties
  Accessible surface: 354.104  Positive charged surface: 193.132  Negative charged surface: 160.972  Volume: 152
  Hydrophobic surface: 42.6986  Hydrophilic surface: 311.4054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03324096
PUBCHEM-ZINC05612428