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NCID-ZINC01620683

 MMsINC code: MMs02268778
Type: Tautomer
Formula: C8H10N2O2S
SMILES:   s1cc(nc1NC(=O)\C=C(/O)\C)C
InChI:   InChI=1/C8H10N2O2S/c1-5-4-13-8(9-5)10-7(12)3-6(2)11/h3-4,11H,1-2H3,(H,9,10,12)/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.55899  SlogP: 1.85182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010107  Sterimol/B1: 2.37577  Sterimol/B2: 2.51193  Sterimol/B3: 2.52158
  Sterimol/B4: 4.37438  Sterimol/L: 13.9279 
 
 Surface and Volume Properties
  Accessible surface: 407.44  Positive charged surface: 233.491  Negative charged surface: 173.948  Volume: 177.875
  Hydrophobic surface: 292.365  Hydrophilic surface: 115.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02268775
NCID-ZINC01620683