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CHEMBLOCK-ZINC04698566

 MMsINC code: MMs00571000
Type: Neutral
Formula: C18H20FNO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C18H20FNO5S/c1-2-11-25-15-7-3-13(4-8-15)17(12-18(21)22)20-26(23,24)16-9-5-14(19)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.424 g/mol  logS: -3.74286  SlogP: 3.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812981  Sterimol/B1: 3.74168  Sterimol/B2: 4.10139  Sterimol/B3: 4.85331
  Sterimol/B4: 5.63671  Sterimol/L: 18.9256 
 
 Surface and Volume Properties
  Accessible surface: 613.268  Positive charged surface: 357.598  Negative charged surface: 255.67  Volume: 336
  Hydrophobic surface: 444.351  Hydrophilic surface: 168.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00571001
CHEMBLOCK-ZINC04698566