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PUBCHEM-ZINC04491356

 MMsINC code: MMs03126098
Type: Neutral
Formula: C20H30FN3O2S
SMILES:   S1CC(N(C(=O)c2ccccc2F)C1C(C)C)C(=O)NCCCCCCN
InChI:   InChI=1/C20H30FN3O2S/c1-14(2)20-24(19(26)15-9-5-6-10-16(15)21)17(13-27-20)18(25)23-12-8-4-3-7-11-22/h5-6,9-10,14,17,20H,3-4,7-8,11-13,22H2,1-2H3,(H,23,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -4.14321  SlogP: 3.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415825  Sterimol/B1: 2.85599  Sterimol/B2: 3.628  Sterimol/B3: 3.96963
  Sterimol/B4: 6.9742  Sterimol/L: 19.9879 
 
 Surface and Volume Properties
  Accessible surface: 646.878  Positive charged surface: 453.552  Negative charged surface: 193.326  Volume: 378.75
  Hydrophobic surface: 473.671  Hydrophilic surface: 173.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03126099
PUBCHEM-ZINC04491356