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CHEMBRIDGE-ZINC04989821

 MMsINC code: MMs00822108
Type: Neutral
Formula: C17H13BrN2OS
SMILES:   Brc1cc(\C=N/c2cc(ccc2)-c2nc(sc2)C)c(O)cc1
InChI:   InChI=1/C17H13BrN2OS/c1-11-20-16(10-22-11)12-3-2-4-15(8-12)19-9-13-7-14(18)5-6-17(13)21/h2-10,21H,1H3/b19-9-

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Potential Energy
Epot(MMFF94)=97.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.274 g/mol  logS: -5.29516  SlogP: 5.33722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129921  Sterimol/B1: 2.74861  Sterimol/B2: 3.85271  Sterimol/B3: 4.82104
  Sterimol/B4: 5.72874  Sterimol/L: 14.8969 
 
 Surface and Volume Properties
  Accessible surface: 535.261  Positive charged surface: 263.223  Negative charged surface: 272.038  Volume: 306.875
  Hydrophobic surface: 453.64  Hydrophilic surface: 81.621
 
 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.