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IBS-ZINC05306290

 MMsINC code: MMs01937687
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(Cc1n2N=C(c3c(-c2nn1)cccc3)c1ccc(O)cc1)CC
InChI:   InChI=1/C18H16N4OS/c1-2-24-11-16-19-20-18-15-6-4-3-5-14(15)17(21-22(16)18)12-7-9-13(23)10-8-12/h3-10,23H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=96.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.75391  SlogP: 3.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693084  Sterimol/B1: 2.13799  Sterimol/B2: 4.69682  Sterimol/B3: 5.83844
  Sterimol/B4: 7.27674  Sterimol/L: 15.0556 
 
 Surface and Volume Properties
  Accessible surface: 591.357  Positive charged surface: 347.609  Negative charged surface: 243.748  Volume: 313.125
  Hydrophobic surface: 425.311  Hydrophilic surface: 166.046
 
 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.