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


ANALYTICONDISCOVERY-ZINC05434118

 MMsINC code: MMs00038015
Type: Neutral
Formula: C18H18FN3O4S2
SMILES:   s1cccc1CCN1C(=O)C2N(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1=O
InChI:   InChI=1/C18H18FN3O4S2/c19-13-3-5-15(6-4-13)28(25,26)20-9-10-21-16(12-20)17(23)22(18(21)24)8-7-14-2-1-11-27-14/h1-6,11,16H,7-10,12H2/t16-/m1/s1

Download   format file 
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)=43.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -3.71626  SlogP: 1.76697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050652  Sterimol/B1: 3.13018  Sterimol/B2: 3.48837  Sterimol/B3: 4.64024
  Sterimol/B4: 6.24354  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 638.182  Positive charged surface: 330.953  Negative charged surface: 307.23  Volume: 354.875
  Hydrophobic surface: 516.197  Hydrophilic surface: 121.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.