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IBS-ZINC05156966

 MMsINC code: MMs01925441
Type: Neutral
Formula: C19H15N3O3S
SMILES:   S\1c2n(nc(n2)\C=C\c2ccc(OC)cc2)C(=O)/C/1=C/c1oc(cc1)C
InChI:   InChI=1/C19H15N3O3S/c1-12-3-7-15(25-12)11-16-18(23)22-19(26-16)20-17(21-22)10-6-13-4-8-14(24-2)9-5-13/h3-11H,1-2H3/b10-6+,16-11-

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Potential Energy
Epot(MMFF94)=105.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -5.97468  SlogP: 4.14552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0021679  Sterimol/B1: 1.98979  Sterimol/B2: 2.37707  Sterimol/B3: 2.51203
  Sterimol/B4: 7.73779  Sterimol/L: 22.2424 
 
 Surface and Volume Properties
  Accessible surface: 634.361  Positive charged surface: 347.334  Negative charged surface: 287.026  Volume: 331.25
  Hydrophobic surface: 518.392  Hydrophilic surface: 115.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.