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ASINEX-ZINC00625242

 MMsINC code: MMs00142313
Type: Neutral
Formula: C17H13BrN2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccccc1
InChI:   InChI=1/C17H13BrN2OS/c18-14-8-6-12(7-9-14)10-15-11-19-17(22-15)20-16(21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=62.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.274 g/mol  logS: -5.87248  SlogP: 4.74867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652213  Sterimol/B1: 3.65391  Sterimol/B2: 4.54974  Sterimol/B3: 4.63447
  Sterimol/B4: 4.70008  Sterimol/L: 18.1176 
 
 Surface and Volume Properties
  Accessible surface: 582.129  Positive charged surface: 270.478  Negative charged surface: 311.651  Volume: 308.375
  Hydrophobic surface: 520.427  Hydrophilic surface: 61.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.