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CHEMDIV-ZINC06887752

 MMsINC code: MMs01054086
Type: Neutral
Formula: C18H15N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1cc(ccc1C)-c1onc(c1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-6-7-15(17-8-13(2)20-24-17)10-18(12)25(22,23)21-16-5-3-4-14(9-16)11-19/h3-10,21H,1-2H3

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Potential Energy
Epot(MMFF94)=74.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -4.91304  SlogP: 3.63092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177352  Sterimol/B1: 2.35229  Sterimol/B2: 4.98927  Sterimol/B3: 5.29613
  Sterimol/B4: 8.68096  Sterimol/L: 14.6629 
 
 Surface and Volume Properties
  Accessible surface: 579.408  Positive charged surface: 286.434  Negative charged surface: 292.975  Volume: 316.125
  Hydrophobic surface: 402.089  Hydrophilic surface: 177.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.