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ASINEX-ZINC04309670

 MMsINC code: MMs00324027
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccc(cc1)C1Oc2c(C3N1N=C(C3)c1sccc1)cccc2
InChI:   InChI=1/C20H15BrN2OS/c21-14-9-7-13(8-10-14)20-23-17(15-4-1-2-5-18(15)24-20)12-16(22-23)19-6-3-11-25-19/h1-11,17,20H,12H2/t17-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=101.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.323 g/mol  logS: -6.101  SlogP: 5.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120127  Sterimol/B1: 2.35879  Sterimol/B2: 3.18449  Sterimol/B3: 4.58946
  Sterimol/B4: 9.8597  Sterimol/L: 16.1622 
 
 Surface and Volume Properties
  Accessible surface: 604.566  Positive charged surface: 269.949  Negative charged surface: 334.617  Volume: 344
  Hydrophobic surface: 577.035  Hydrophilic surface: 27.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.