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IFLAB-ZINC00934430

 MMsINC code: MMs01980380
Type: Neutral
Formula: C17H13BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(cn1)Cc1ccccc1
InChI:   InChI=1/C17H13BrN2OS/c18-14-8-6-13(7-9-14)16(21)20-17-19-11-15(22-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=63.39 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: 0.0601865  Sterimol/B1: 2.33129  Sterimol/B2: 3.45735  Sterimol/B3: 4.84448
  Sterimol/B4: 5.65807  Sterimol/L: 18.4498 
 
 Surface and Volume Properties
  Accessible surface: 582.146  Positive charged surface: 270.283  Negative charged surface: 311.863  Volume: 309.625
  Hydrophobic surface: 518.215  Hydrophilic surface: 63.931
 
 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.