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PUBCHEM-ZINC03306298

 MMsINC code: MMs03011484
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C19H15N3O2S/c23-18(10-22-13-20-16-8-4-5-9-17(16)22)24-11-15-12-25-19(21-15)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2

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Potential Energy
Epot(MMFF94)=65.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.58287  SlogP: 4.436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403913  Sterimol/B1: 2.9992  Sterimol/B2: 3.33835  Sterimol/B3: 4.09135
  Sterimol/B4: 5.17481  Sterimol/L: 19.8229 
 
 Surface and Volume Properties
  Accessible surface: 622.587  Positive charged surface: 349.211  Negative charged surface: 273.376  Volume: 323.875
  Hydrophobic surface: 546.437  Hydrophilic surface: 76.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.