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ENAMINE-ZINC04979019

 MMsINC code: MMs01571165
Type: Neutral
Formula: C22H20FNO4S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C
InChI:   InChI=1/C22H20FNO4S/c1-15(20-7-4-12-29-20)24-21(25)14-28-22(26)18-5-2-3-6-19(18)27-13-16-8-10-17(23)11-9-16/h2-12,15H,13-14H2,1H3,(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -5.95422  SlogP: 4.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442776  Sterimol/B1: 2.1456  Sterimol/B2: 5.36006  Sterimol/B3: 6.14172
  Sterimol/B4: 7.55099  Sterimol/L: 18.1786 
 
 Surface and Volume Properties
  Accessible surface: 719.294  Positive charged surface: 386.545  Negative charged surface: 332.749  Volume: 380
  Hydrophobic surface: 622.178  Hydrophilic surface: 97.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.