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CHEMBRIDGE-ZINC04525788

 MMsINC code: MMs00770721
Type: Neutral
Formula: C19H17FN2O3S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(CN2CCOCC2)C1=S
InChI:   InChI=1/C19H17FN2O3S2/c20-14-3-1-13(2-4-14)16-6-5-15(25-16)11-17-18(23)22(19(26)27-17)12-21-7-9-24-10-8-21/h1-6,11H,7-10,12H2/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.486 g/mol  logS: -6.57455  SlogP: 3.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620585  Sterimol/B1: 3.31683  Sterimol/B2: 3.92172  Sterimol/B3: 4.55156
  Sterimol/B4: 7.72751  Sterimol/L: 14.5429 
 
 Surface and Volume Properties
  Accessible surface: 600.606  Positive charged surface: 327.146  Negative charged surface: 273.46  Volume: 349.375
  Hydrophobic surface: 461.918  Hydrophilic surface: 138.688
 
 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.