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IBS-ZINC02309402

 MMsINC code: MMs01829086
Type: Neutral
Formula: C22H14Br2N2OS
SMILES:   Brc1cc(Br)cc(\C=N/c2ccc(cc2)-c2nc(sc2)-c2ccccc2)c1O
InChI:   InChI=1/C22H14Br2N2OS/c23-17-10-16(21(27)19(24)11-17)12-25-18-8-6-14(7-9-18)20-13-28-22(26-20)15-4-2-1-3-5-15/h1-13,27H/b25-12-

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Potential Energy
Epot(MMFF94)=124.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.241 g/mol  logS: -9.07892  SlogP: 7.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068405  Sterimol/B1: 3.66347  Sterimol/B2: 4.32556  Sterimol/B3: 4.82863
  Sterimol/B4: 5.37942  Sterimol/L: 18.784 
 
 Surface and Volume Properties
  Accessible surface: 656.625  Positive charged surface: 266.042  Negative charged surface: 390.583  Volume: 392.25
  Hydrophobic surface: 576.147  Hydrophilic surface: 80.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.