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CHEMDIV-ZINC04914063

 MMsINC code: MMs00965715
Type: Tautomer
Formula: C20H15F2N3S
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1Cc1cc(F)ccc1)cncc2
InChI:   InChI=1/C20H15F2N3S/c21-16-5-1-3-14(9-16)12-25-19-11-23-8-7-18(19)24-20(25)26-13-15-4-2-6-17(22)10-15/h1-11H,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.423 g/mol  logS: -6.18935  SlogP: 5.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857121  Sterimol/B1: 2.54742  Sterimol/B2: 2.99322  Sterimol/B3: 4.20139
  Sterimol/B4: 9.67059  Sterimol/L: 15.3688 
 
 Surface and Volume Properties
  Accessible surface: 603.578  Positive charged surface: 337.941  Negative charged surface: 265.637  Volume: 332
  Hydrophobic surface: 534.517  Hydrophilic surface: 69.061
 
 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:


MMs00965714
CHEMDIV-ZINC04914063