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CHEMDIV-ZINC06887750

 MMsINC code: MMs01054084
Type: Neutral
Formula: C18H15N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1cc(ccc1C)-c1onc(c1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-3-6-15(17-9-13(2)20-24-17)10-18(12)25(22,23)21-16-7-4-14(11-19)5-8-16/h3-10,21H,1-2H3

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Potential Energy
Epot(MMFF94)=75.712 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: 0.153836  Sterimol/B1: 2.48353  Sterimol/B2: 3.29477  Sterimol/B3: 5.26153
  Sterimol/B4: 10.5464  Sterimol/L: 13.8843 
 
 Surface and Volume Properties
  Accessible surface: 574.773  Positive charged surface: 292.702  Negative charged surface: 282.071  Volume: 317.375
  Hydrophobic surface: 399.271  Hydrophilic surface: 175.502
 
 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.