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ENAMINE-ZINC03413837

 MMsINC code: MMs01427650
Type: Neutral
Formula: C17H18FNO6S
SMILES:   S(=O)(=O)(N)c1cc(C(OCCCOc2ccc(F)cc2)=O)c(OC)cc1
InChI:   InChI=1/C17H18FNO6S/c1-23-16-8-7-14(26(19,21)22)11-15(16)17(20)25-10-2-9-24-13-5-3-12(18)4-6-13/h3-8,11H,2,9-10H2,1H3,(H2,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.396 g/mol  logS: -4.38507  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138864  Sterimol/B1: 2.52024  Sterimol/B2: 2.97721  Sterimol/B3: 3.02117
  Sterimol/B4: 9.5164  Sterimol/L: 19.0396 
 
 Surface and Volume Properties
  Accessible surface: 649.462  Positive charged surface: 397.202  Negative charged surface: 252.26  Volume: 327.875
  Hydrophobic surface: 474.198  Hydrophilic surface: 175.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01427651
ENAMINE-ZINC03413837