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ASINEX-ZINC04452372

 MMsINC code: MMs00336552
Type: Neutral
Formula: C15H11BrFNO2S
SMILES:   Brc1c2sc(cc2n(Cc2ccc(F)cc2)c1C(O)=O)C
InChI:   InChI=1/C15H11BrFNO2S/c1-8-6-11-14(21-8)12(16)13(15(19)20)18(11)7-9-2-4-10(17)5-3-9/h2-6H,7H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=43.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.226 g/mol  logS: -4.78032  SlogP: 4.92572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113956  Sterimol/B1: 3.7271  Sterimol/B2: 3.98685  Sterimol/B3: 4.22761
  Sterimol/B4: 7.50201  Sterimol/L: 12.7618 
 
 Surface and Volume Properties
  Accessible surface: 506.414  Positive charged surface: 216.832  Negative charged surface: 289.582  Volume: 281.875
  Hydrophobic surface: 425.427  Hydrophilic surface: 80.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00336553
ASINEX-ZINC04452372