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CHEMBRIDGE-ZINC00383110

 MMsINC code: MMs00611712
Type: Neutral
Formula: C18H12N4OS
SMILES:   S1c2n(N=C1c1oc3c(c1)cccc3)c(nn2)Cc1ccccc1
InChI:   InChI=1/C18H12N4OS/c1-2-6-12(7-3-1)10-16-19-20-18-22(16)21-17(24-18)15-11-13-8-4-5-9-14(13)23-15/h1-9,11H,10H2

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Potential Energy
Epot(MMFF94)=89.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.387 g/mol  logS: -6.64856  SlogP: 3.93067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455751  Sterimol/B1: 2.13743  Sterimol/B2: 2.43102  Sterimol/B3: 4.74002
  Sterimol/B4: 7.68285  Sterimol/L: 17.2289 
 
 Surface and Volume Properties
  Accessible surface: 573.7  Positive charged surface: 284.755  Negative charged surface: 283.293  Volume: 301.75
  Hydrophobic surface: 485.202  Hydrophilic surface: 88.498
 
 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.