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ASINEX-ZINC04168536

 MMsINC code: MMs00313813
Type: Neutral
Formula: C18H12BrN3S
SMILES:   Brc1cc2c(N=C(NN=C2c2sccc2)c2ccccc2)cc1
InChI:   InChI=1/C18H12BrN3S/c19-13-8-9-15-14(11-13)17(16-7-4-10-23-16)21-22-18(20-15)12-5-2-1-3-6-12/h1-11H,(H,20,22)

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Potential Energy
Epot(MMFF94)=122.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.285 g/mol  logS: -6.77504  SlogP: 4.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679728  Sterimol/B1: 2.94765  Sterimol/B2: 4.01116  Sterimol/B3: 5.07127
  Sterimol/B4: 6.97004  Sterimol/L: 15.0544 
 
 Surface and Volume Properties
  Accessible surface: 566.205  Positive charged surface: 240.85  Negative charged surface: 325.354  Volume: 315.5
  Hydrophobic surface: 519.743  Hydrophilic surface: 46.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.