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OTAVA-ZINC01942725

 MMsINC code: MMs02571963
Type: Neutral
Formula: C21H15FN2O3S
SMILES:   s1c2N=CN(Cc3ccc(cc3)C(O)=O)C(=O)c2c(-c2ccc(F)cc2)c1C
InChI:   InChI=1/C21H15FN2O3S/c1-12-17(14-6-8-16(22)9-7-14)18-19(28-12)23-11-24(20(18)25)10-13-2-4-15(5-3-13)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -6.7188  SlogP: 5.14302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112993  Sterimol/B1: 2.45183  Sterimol/B2: 4.09545  Sterimol/B3: 5.99858
  Sterimol/B4: 7.06482  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 610.97  Positive charged surface: 323.138  Negative charged surface: 287.832  Volume: 346.125
  Hydrophobic surface: 451.716  Hydrophilic surface: 159.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02571964
OTAVA-ZINC01942725