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IBS-ZINC02247685

 MMsINC code: MMs01814607
Type: Neutral
Formula: C23H16F2N4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccc(F)cc2)c1N)cccc3)c1ccc(F)cc1
InChI:   InChI=1/C23H16F2N4O2S/c24-15-7-5-14(6-8-15)13-29-22(26)21(32(30,31)17-11-9-16(25)10-12-17)20-23(29)28-19-4-2-1-3-18(19)27-20/h1-12H,13,26H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.469 g/mol  logS: -6.90096  SlogP: 4.5924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271536  Sterimol/B1: 3.35593  Sterimol/B2: 3.99206  Sterimol/B3: 5.28561
  Sterimol/B4: 8.91046  Sterimol/L: 14.7134 
 
 Surface and Volume Properties
  Accessible surface: 655.806  Positive charged surface: 314.927  Negative charged surface: 340.88  Volume: 382.5
  Hydrophobic surface: 541.376  Hydrophilic surface: 114.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.