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ENAMINE-ZINC01125604

 MMsINC code: MMs01238442
Type: Neutral
Formula: C21H16FNO4S
SMILES:   S(=O)(=O)(Nc1c2c(c3oc(C)c(c3c1)C(=O)C)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C21H16FNO4S/c1-12(24)20-13(2)27-21-17-6-4-3-5-16(17)19(11-18(20)21)23-28(25,26)15-9-7-14(22)8-10-15/h3-11,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.426 g/mol  logS: -7.29057  SlogP: 5.03692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244953  Sterimol/B1: 3.59297  Sterimol/B2: 4.6713  Sterimol/B3: 6.01751
  Sterimol/B4: 6.84267  Sterimol/L: 13.9478 
 
 Surface and Volume Properties
  Accessible surface: 600.41  Positive charged surface: 281.38  Negative charged surface: 307.602  Volume: 344.625
  Hydrophobic surface: 490.962  Hydrophilic surface: 109.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.