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PUBCHEM-ZINC05222036

 MMsINC code: MMs03225083
Type: Neutral
Formula: C23H19F3N2OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CN(Cc1ccccc1)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C23H19F3N2OS/c1-27(14-16-7-3-2-4-8-16)15-22(29)28-18-9-5-6-10-20(18)30-21-12-11-17(13-19(21)28)23(24,25)26/h2-13H,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.478 g/mol  logS: -6.63123  SlogP: 6.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110848  Sterimol/B1: 2.49658  Sterimol/B2: 5.13878  Sterimol/B3: 5.97622
  Sterimol/B4: 8.3453  Sterimol/L: 15.8001 
 
 Surface and Volume Properties
  Accessible surface: 654.321  Positive charged surface: 320.12  Negative charged surface: 334.201  Volume: 375.375
  Hydrophobic surface: 492.86  Hydrophilic surface: 161.461
 
 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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Ions/Tautomers related molecules


MMs03225084
PUBCHEM-ZINC05222036