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IBS-ZINC00546350

 MMsINC code: MMs01752599
Type: Ionized
Formula: C8H9N2O3S-
SMILES:   S=C1NC(=O)C(C(C(=O)[O-])C)=C(N1)C
InChI:   InChI=1/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.12937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -2.30374  SlogP: -1.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200688  Sterimol/B1: 2.0054  Sterimol/B2: 3.53216  Sterimol/B3: 4.18049
  Sterimol/B4: 6.49681  Sterimol/L: 11.704 
 
 Surface and Volume Properties
  Accessible surface: 383.481  Positive charged surface: 179.514  Negative charged surface: 203.967  Volume: 179.75
  Hydrophobic surface: 130.426  Hydrophilic surface: 253.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01752598
IBS-ZINC00546350