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IFLAB-ZINC04850856

 MMsINC code: MMs02064826
Type: Neutral
Formula: C20H26FN3O2S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)C)c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C20H26FN3O2S/c1-16-3-5-17(6-4-16)20(24-13-11-23(2)12-14-24)15-22-27(25,26)19-9-7-18(21)8-10-19/h3-10,20,22H,11-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.511 g/mol  logS: -3.70428  SlogP: 2.49662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176655  Sterimol/B1: 2.23298  Sterimol/B2: 3.57453  Sterimol/B3: 5.58615
  Sterimol/B4: 10.7548  Sterimol/L: 15.6382 
 
 Surface and Volume Properties
  Accessible surface: 651.599  Positive charged surface: 420.489  Negative charged surface: 231.111  Volume: 369.125
  Hydrophobic surface: 576.82  Hydrophilic surface: 74.779
 
 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


MMs02064827
IFLAB-ZINC04850856