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CHEMDIV-ZINC04914587

 MMsINC code: MMs00965884
Type: Tautomer
Formula: C22H20FN3S
SMILES:   S(Cc1ccccc1F)c1nc2c(n1Cc1cc(ccc1C)C)cncc2
InChI:   InChI=1/C22H20FN3S/c1-15-7-8-16(2)18(11-15)13-26-21-12-24-10-9-20(21)25-22(26)27-14-17-5-3-4-6-19(17)23/h3-12H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.487 g/mol  logS: -6.84221  SlogP: 6.06064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225562  Sterimol/B1: 2.06816  Sterimol/B2: 4.30205  Sterimol/B3: 7.69645
  Sterimol/B4: 8.40433  Sterimol/L: 14.2754 
 
 Surface and Volume Properties
  Accessible surface: 643.134  Positive charged surface: 390.264  Negative charged surface: 252.87  Volume: 364.125
  Hydrophobic surface: 580.126  Hydrophilic surface: 63.008
 
 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:


MMs00965883
CHEMDIV-ZINC04914587