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CHEMBRIDGE-ZINC00111726

 MMsINC code: MMs00588791
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-11(16)9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=60.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.74844  SlogP: 2.09672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981147  Sterimol/B1: 1.99016  Sterimol/B2: 2.37631  Sterimol/B3: 2.51282
  Sterimol/B4: 7.23735  Sterimol/L: 15.4129 
 
 Surface and Volume Properties
  Accessible surface: 499.881  Positive charged surface: 312.838  Negative charged surface: 187.043  Volume: 241.125
  Hydrophobic surface: 329.319  Hydrophilic surface: 170.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.