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COMGENEX-ZINC04756344

 MMsINC code: MMs01158266
Type: Neutral
Formula: C17H21FN3O3S+
SMILES:   S(CC(=O)N1CCOCC1)c1[nH+]cc(n1Cc1ccc(F)cc1)CO
InChI:   InChI=1/C17H20FN3O3S/c18-14-3-1-13(2-4-14)10-21-15(11-22)9-19-17(21)25-12-16(23)20-5-7-24-8-6-20/h1-4,9,22H,5-8,10-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -3.82674  SlogP: 1.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100617  Sterimol/B1: 3.33703  Sterimol/B2: 4.12722  Sterimol/B3: 5.20369
  Sterimol/B4: 6.87111  Sterimol/L: 15.7983 
 
 Surface and Volume Properties
  Accessible surface: 607.083  Positive charged surface: 427.604  Negative charged surface: 179.479  Volume: 332.125
  Hydrophobic surface: 417.678  Hydrophilic surface: 189.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01158267
COMGENEX-ZINC04756344