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IBS-ZINC01176247

 MMsINC code: MMs01762117
Type: Neutral
Formula: C19H13BrN2OS
SMILES:   Brc1cc(-c2[nH]c(c(n2)-c2ccccc2)-c2sccc2)c(O)cc1
InChI:   InChI=1/C19H13BrN2OS/c20-13-8-9-15(23)14(11-13)19-21-17(12-5-2-1-3-6-12)18(22-19)16-7-4-10-24-16/h1-11,23H,(H,21,22)

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Potential Energy
Epot(MMFF94)=78.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.296 g/mol  logS: -7.81611  SlogP: 5.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256859  Sterimol/B1: 2.64167  Sterimol/B2: 2.97722  Sterimol/B3: 3.70733
  Sterimol/B4: 8.97329  Sterimol/L: 14.8445 
 
 Surface and Volume Properties
  Accessible surface: 586.61  Positive charged surface: 262.984  Negative charged surface: 323.626  Volume: 329.5
  Hydrophobic surface: 536.455  Hydrophilic surface: 50.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.