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ENAMINE-ZINC03217215

 MMsINC code: MMs01310887
Type: Neutral
Formula: C20H23F2N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCCN1CCOCC1)c1cc(F)c(F)cc1
InChI:   InChI=1/C20H23F2N3O4S/c21-18-6-5-17(14-19(18)22)30(27,28)24-16-4-1-3-15(13-16)20(26)23-7-2-8-25-9-11-29-12-10-25/h1,3-6,13-14,24H,2,7-12H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.483 g/mol  logS: -4.17395  SlogP: 2.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682428  Sterimol/B1: 2.22955  Sterimol/B2: 2.55352  Sterimol/B3: 5.872
  Sterimol/B4: 7.92818  Sterimol/L: 19.8779 
 
 Surface and Volume Properties
  Accessible surface: 695.771  Positive charged surface: 437.807  Negative charged surface: 257.964  Volume: 379.375
  Hydrophobic surface: 557.466  Hydrophilic surface: 138.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01310888
ENAMINE-ZINC03217215