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ENAMINE-ZINC05602395

 MMsINC code: MMs01626357
Type: Neutral
Formula: C18H20F3N3O2S
SMILES:   S(=O)(=O)(Nc1ccc(N2CCN(CC2)C)cc1C)c1ccc(F)c(F)c1F
InChI:   InChI=1/C18H20F3N3O2S/c1-12-11-13(24-9-7-23(2)8-10-24)3-5-15(12)22-27(25,26)16-6-4-14(19)17(20)18(16)21/h3-6,11,22H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.437 g/mol  logS: -4.06627  SlogP: 2.96492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100515  Sterimol/B1: 2.33362  Sterimol/B2: 3.98342  Sterimol/B3: 6.03957
  Sterimol/B4: 6.33789  Sterimol/L: 16.0853 
 
 Surface and Volume Properties
  Accessible surface: 579.024  Positive charged surface: 369.048  Negative charged surface: 209.976  Volume: 339.75
  Hydrophobic surface: 487.317  Hydrophilic surface: 91.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01626358
ENAMINE-ZINC05602395