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MAYBRIDGE-ZINC03127539

 MMsINC code: MMs02160922
Type: Tautomer
Formula: C20H18F3N3S
SMILES:   s1cc(nc1-c1ccc(nc1)N1CCC(CC1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C20H18F3N3S/c21-20(22,23)16-8-10-26(11-9-16)18-7-6-15(12-24-18)19-25-17(13-27-19)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.445 g/mol  logS: -6.02758  SlogP: 6.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142912  Sterimol/B1: 2.85625  Sterimol/B2: 3.02858  Sterimol/B3: 3.32562
  Sterimol/B4: 7.00879  Sterimol/L: 19.9183 
 
 Surface and Volume Properties
  Accessible surface: 619.423  Positive charged surface: 325.717  Negative charged surface: 293.706  Volume: 343.5
  Hydrophobic surface: 491.92  Hydrophilic surface: 127.503
 
 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:


MMs02160921
MAYBRIDGE-ZINC03127539