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IFLAB-ZINC04377345

 MMsINC code: MMs02050792
Type: Neutral
Formula: C20H17FN2O4S
SMILES:   S(CC=1OC=C(OC(=O)Cc2ccc(F)cc2)C(=O)C=1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H17FN2O4S/c1-12-7-13(2)23-20(22-12)28-11-16-9-17(24)18(10-26-16)27-19(25)8-14-3-5-15(21)6-4-14/h3-7,9-10H,8,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.43 g/mol  logS: -6.7094  SlogP: 3.43511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407582  Sterimol/B1: 2.10721  Sterimol/B2: 3.47899  Sterimol/B3: 4.9762
  Sterimol/B4: 7.01289  Sterimol/L: 19.3702 
 
 Surface and Volume Properties
  Accessible surface: 680.148  Positive charged surface: 367.861  Negative charged surface: 312.286  Volume: 355.375
  Hydrophobic surface: 554.842  Hydrophilic surface: 125.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.