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CHEMBRIDGE-ZINC01074563

 MMsINC code: MMs00658868
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2S/c1-12-3-5-14(6-4-12)17-19-18(21-20-17)24-11-16(22)13-7-9-15(23-2)10-8-13/h3-10H,11H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=82.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -6.91573  SlogP: 3.76372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00564689  Sterimol/B1: 2.37708  Sterimol/B2: 2.51221  Sterimol/B3: 2.57237
  Sterimol/B4: 9.17402  Sterimol/L: 17.0763 
 
 Surface and Volume Properties
  Accessible surface: 613.149  Positive charged surface: 365.338  Negative charged surface: 247.811  Volume: 320.75
  Hydrophobic surface: 454.736  Hydrophilic surface: 158.413
 
 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.