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CHEMDIV-ZINC04914535

 MMsINC code: MMs00965862
Type: Tautomer
Formula: C21H18FN3S
SMILES:   S(Cc1ccccc1F)c1nc2c(n1Cc1ccc(cc1)C)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-6-8-16(9-7-15)13-25-20-12-23-11-10-19(20)24-21(25)26-14-17-4-2-3-5-18(17)22/h2-12H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -6.36829  SlogP: 5.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935198  Sterimol/B1: 2.21245  Sterimol/B2: 2.52878  Sterimol/B3: 4.8684
  Sterimol/B4: 11.0754  Sterimol/L: 15.3082 
 
 Surface and Volume Properties
  Accessible surface: 625.142  Positive charged surface: 377.366  Negative charged surface: 247.776  Volume: 345.125
  Hydrophobic surface: 554.373  Hydrophilic surface: 70.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00965861
CHEMDIV-ZINC04914535