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ASINEX-ZINC00848391

 MMsINC code: MMs00191160
Type: Neutral
Formula: C18H15BrN2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15BrN2OS/c1-12-2-6-14(7-3-12)17(22)21-18-20-11-16(23-18)10-13-4-8-15(19)9-5-13/h2-9,11H,10H2,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=65.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.301 g/mol  logS: -6.3464  SlogP: 5.05709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535394  Sterimol/B1: 3.6775  Sterimol/B2: 4.41925  Sterimol/B3: 4.65347
  Sterimol/B4: 4.88365  Sterimol/L: 19.0093 
 
 Surface and Volume Properties
  Accessible surface: 611.904  Positive charged surface: 295.308  Negative charged surface: 316.596  Volume: 324.75
  Hydrophobic surface: 549.124  Hydrophilic surface: 62.78
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.