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COMGENEX-ZINC04796441

 MMsINC code: MMs01161979
Type: Tautomer
Formula: C17H20FNO3S
SMILES:   S(Oc1ccc(cc1)CNCC(C)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C17H20FNO3S/c1-13(2)11-19-12-14-3-7-16(8-4-14)22-23(20,21)17-9-5-15(18)6-10-17/h3-10,13,19H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.415 g/mol  logS: -4.24844  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060482  Sterimol/B1: 2.255  Sterimol/B2: 4.01426  Sterimol/B3: 5.01193
  Sterimol/B4: 6.12288  Sterimol/L: 17.0939 
 
 Surface and Volume Properties
  Accessible surface: 580.389  Positive charged surface: 328.778  Negative charged surface: 251.611  Volume: 310
  Hydrophobic surface: 453.531  Hydrophilic surface: 126.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01161978
COMGENEX-ZINC04796441