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CHEMDIV-ZINC03020660

 MMsINC code: MMs00902783
Type: Ionized
Formula: C21H25FN3O4S+
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCC[NH+]2CCOCC2)c(F)cc1
InChI:   InChI=1/C21H24FN3O4S/c22-19-6-5-17(30(27,28)25-9-7-16-3-1-2-4-20(16)25)15-18(19)21(26)23-8-10-24-11-13-29-14-12-24/h1-6,15H,7-14H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.512 g/mol  logS: -3.91226  SlogP: 0.22197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737004  Sterimol/B1: 2.36438  Sterimol/B2: 3.48764  Sterimol/B3: 5.30221
  Sterimol/B4: 8.93363  Sterimol/L: 17.3904 
 
 Surface and Volume Properties
  Accessible surface: 682.212  Positive charged surface: 455.79  Negative charged surface: 226.423  Volume: 393.125
  Hydrophobic surface: 542.468  Hydrophilic surface: 139.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00902782
CHEMDIV-ZINC03020660