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CHEMDIV-ZINC06748796

 MMsINC code: MMs01011170
Type: Neutral
Formula: C22H21FN4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C22H21FN4OS/c1-2-25-9-11-26(12-10-25)21(28)16-5-8-19-20(13-16)29-22-24-18(14-27(19)22)15-3-6-17(23)7-4-15/h3-8,13-14H,2,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -6.017  SlogP: 3.9207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330532  Sterimol/B1: 2.64623  Sterimol/B2: 2.98353  Sterimol/B3: 4.78153
  Sterimol/B4: 6.11911  Sterimol/L: 21.9478 
 
 Surface and Volume Properties
  Accessible surface: 675.295  Positive charged surface: 392.496  Negative charged surface: 282.799  Volume: 373.625
  Hydrophobic surface: 572.58  Hydrophilic surface: 102.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01011171
CHEMDIV-ZINC06748796