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MAYBRIDGE-ZINC04324522

 MMsINC code: MMs02166631
Type: Neutral
Formula: C18H18F3N3O3S
SMILES:   S(CC(=O)N1CCN(CC1)c1cc(nc2c1cccc2)C(F)(F)F)CC(O)=O
InChI:   InChI=1/C18H18F3N3O3S/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.42 g/mol  logS: -4.31344  SlogP: 3.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643055  Sterimol/B1: 2.56337  Sterimol/B2: 2.58803  Sterimol/B3: 4.97567
  Sterimol/B4: 8.32021  Sterimol/L: 19.3554 
 
 Surface and Volume Properties
  Accessible surface: 638.332  Positive charged surface: 346.314  Negative charged surface: 288.172  Volume: 343.5
  Hydrophobic surface: 343.054  Hydrophilic surface: 295.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02166632
MAYBRIDGE-ZINC04324522