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IFLAB-ZINC00552187

 MMsINC code: MMs01979099
Type: Neutral
Formula: C12H11N3O2S
SMILES:   S(CC(=O)N)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C12H11N3O2S/c13-10(16)7-18-12-14-9(6-11(17)15-12)8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,16)(H,14,15,17)

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Potential Energy
Epot(MMFF94)=18.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -4.0597  SlogP: 0.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587405  Sterimol/B1: 2.37384  Sterimol/B2: 2.37626  Sterimol/B3: 2.66944
  Sterimol/B4: 8.63262  Sterimol/L: 13.6738 
 
 Surface and Volume Properties
  Accessible surface: 462.244  Positive charged surface: 241.497  Negative charged surface: 220.747  Volume: 230.5
  Hydrophobic surface: 232.017  Hydrophilic surface: 230.227
 
 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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Ions/Tautomers related molecules: no related molecules available.