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IFLAB-ZINC04519177

 MMsINC code: MMs02058363
Type: Neutral
Formula: C19H21FN2O5S
SMILES:   S(=O)(=O)(C(CNC(=O)C(=O)NC1CCCC1)c1occc1)c1ccc(F)cc1
InChI:   InChI=1/C19H21FN2O5S/c20-13-7-9-15(10-8-13)28(25,26)17(16-6-3-11-27-16)12-21-18(23)19(24)22-14-4-1-2-5-14/h3,6-11,14,17H,1-2,4-5,12H2,(H,21,23)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.45 g/mol  logS: -4.64108  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468179  Sterimol/B1: 2.25888  Sterimol/B2: 3.14737  Sterimol/B3: 4.33307
  Sterimol/B4: 8.00265  Sterimol/L: 18.6835 
 
 Surface and Volume Properties
  Accessible surface: 650.038  Positive charged surface: 371.882  Negative charged surface: 278.157  Volume: 356
  Hydrophobic surface: 519.248  Hydrophilic surface: 130.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.