logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01380342

 MMsINC code: MMs02800666
Type: Neutral
Formula: C19H18FN3O4S
SMILES:   S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H18FN3O4S/c20-14-4-5-18-17(11-14)21-12-23(18)15-6-8-22(9-7-15)28(26,27)16-3-1-2-13(10-16)19(24)25/h1-5,10-12,15H,6-9H2,(H,24,25)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=35.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -4.22325  SlogP: 2.9949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120594  Sterimol/B1: 2.54241  Sterimol/B2: 4.85722  Sterimol/B3: 5.67643
  Sterimol/B4: 6.19011  Sterimol/L: 16.183 
 
 Surface and Volume Properties
  Accessible surface: 600.079  Positive charged surface: 330.818  Negative charged surface: 269.261  Volume: 343.375
  Hydrophobic surface: 419.623  Hydrophilic surface: 180.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02800667
PUBCHEM-ZINC01380342