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PUBCHEM-ZINC05612425

 MMsINC code: MMs03324094
Type: Ionized
Formula: C5H6N2O4S-2
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)/p-2/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=17.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.179 g/mol  logS: -1.13989  SlogP: -3.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202282  Sterimol/B1: 2.51  Sterimol/B2: 4.06043  Sterimol/B3: 4.53138
  Sterimol/B4: 4.84642  Sterimol/L: 9.16673 
 
 Surface and Volume Properties
  Accessible surface: 342.642  Positive charged surface: 138.01  Negative charged surface: 204.632  Volume: 148.875
  Hydrophobic surface: 38.5767  Hydrophilic surface: 304.0653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03324093
PUBCHEM-ZINC05612425