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PUBCHEM-ZINC01442540

 MMsINC code: MMs02806035
Type: Neutral
Formula: C24H21FN4O2S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H21FN4O2S/c1-16-5-11-20(12-6-16)29-23(31)21(14-22(30)27-18-9-7-17(25)8-10-18)28(24(29)32)15-19-4-2-3-13-26-19/h2-13,21H,14-15H2,1H3,(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.522 g/mol  logS: -6.53419  SlogP: 4.32662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139224  Sterimol/B1: 2.50451  Sterimol/B2: 3.14882  Sterimol/B3: 4.97482
  Sterimol/B4: 11.2074  Sterimol/L: 16.9392 
 
 Surface and Volume Properties
  Accessible surface: 705.901  Positive charged surface: 403.503  Negative charged surface: 302.398  Volume: 410.75
  Hydrophobic surface: 591.48  Hydrophilic surface: 114.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.