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ENAMINE-ZINC06583990

 MMsINC code: MMs01677569
Type: Neutral
Formula: C20H24FN3O2S2
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(NC(=S)Nc2ccccc2F)cc1
InChI:   InChI=1/C20H24FN3O2S2/c1-14-6-5-7-15(2)24(14)28(25,26)17-12-10-16(11-13-17)22-20(27)23-19-9-4-3-8-18(19)21/h3-4,8-15H,5-7H2,1-2H3,(H2,22,23,27)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -6.0858  SlogP: 4.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051494  Sterimol/B1: 2.46527  Sterimol/B2: 3.45014  Sterimol/B3: 4.63579
  Sterimol/B4: 7.15662  Sterimol/L: 19.4914 
 
 Surface and Volume Properties
  Accessible surface: 647.039  Positive charged surface: 371.295  Negative charged surface: 275.745  Volume: 374.25
  Hydrophobic surface: 493.803  Hydrophilic surface: 153.236
 
 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: no related molecules available.