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IBS-ZINC00546350

 MMsINC code: MMs01752598
Type: Neutral
Formula: C8H10N2O3S
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)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.544237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -2.04329  SlogP: -0.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214622  Sterimol/B1: 2.07065  Sterimol/B2: 3.66352  Sterimol/B3: 3.79855
  Sterimol/B4: 6.39796  Sterimol/L: 11.9009 
 
 Surface and Volume Properties
  Accessible surface: 384.9  Positive charged surface: 197.052  Negative charged surface: 187.848  Volume: 180
  Hydrophobic surface: 125.347  Hydrophilic surface: 259.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01752599
IBS-ZINC00546350