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IBS-ZINC06670286

 MMsINC code: MMs01965695
Type: Neutral
Formula: C19H14N4OS
SMILES:   s1c2c(nc1-c1ncccc1C(=O)NCc1ncccc1)cccc2
InChI:   InChI=1/C19H14N4OS/c24-18(22-12-13-6-3-4-10-20-13)14-7-5-11-21-17(14)19-23-15-8-1-2-9-16(15)25-19/h1-11H,12H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=92.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.414 g/mol  logS: -4.27512  SlogP: 3.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586082  Sterimol/B1: 2.4116  Sterimol/B2: 2.70431  Sterimol/B3: 4.38789
  Sterimol/B4: 9.68956  Sterimol/L: 16.8475 
 
 Surface and Volume Properties
  Accessible surface: 596.827  Positive charged surface: 359.682  Negative charged surface: 237.145  Volume: 317.125
  Hydrophobic surface: 523.082  Hydrophilic surface: 73.745
 
 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.