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IBS-ZINC05346210

 MMsINC code: MMs01941832
Type: Neutral
Formula: C20H17FN2O5S
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N(CC(=O)NCCc2cc(O)c(O)cc2)C1=O
InChI:   InChI=1/C20H17FN2O5S/c21-14-4-1-12(2-5-14)10-17-19(27)23(20(28)29-17)11-18(26)22-8-7-13-3-6-15(24)16(25)9-13/h1-6,9-10,24-25H,7-8,11H2,(H,22,26)/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.429 g/mol  logS: -4.55769  SlogP: 2.63207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415122  Sterimol/B1: 2.60927  Sterimol/B2: 3.54655  Sterimol/B3: 4.37797
  Sterimol/B4: 6.71218  Sterimol/L: 21.7402 
 
 Surface and Volume Properties
  Accessible surface: 674.573  Positive charged surface: 362.793  Negative charged surface: 311.78  Volume: 359.375
  Hydrophobic surface: 422.924  Hydrophilic surface: 251.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.