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ENAMINE-ZINC01952409

 MMsINC code: MMs01246603
Type: Neutral
Formula: C20H13BrN2OS
SMILES:   Brc1ccc(cc1)\C=N\c1cc(-c2sc3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C20H13BrN2OS/c21-14-7-5-13(6-8-14)12-22-15-9-10-18(24)16(11-15)20-23-17-3-1-2-4-19(17)25-20/h1-12,24H/b22-12+

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Potential Energy
Epot(MMFF94)=81.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.307 g/mol  logS: -7.40883  SlogP: 6.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161556  Sterimol/B1: 2.79843  Sterimol/B2: 3.18833  Sterimol/B3: 4.25318
  Sterimol/B4: 6.24838  Sterimol/L: 20.4423 
 
 Surface and Volume Properties
  Accessible surface: 635.987  Positive charged surface: 296.933  Negative charged surface: 339.054  Volume: 341.125
  Hydrophobic surface: 560.125  Hydrophilic surface: 75.862
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.