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


IFLAB-ZINC02703940

 MMsINC code: MMs01996589
Type: Neutral
Formula: C21H15FN2O4S3
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(Cc2ccc(F)cc2)
C1=S
InChI:   InChI=1/C21H15FN2O4S3/c22-15-5-1-13(2-6-15)12-24-20(25)19(30-21(24)29)11-16-7-10-18(28-16)14-3-8-17(9-4-14)31(23,26)27/h1-11H,12H2,(H2,23,26,27)/b19-11-

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)=42.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.557 g/mol  logS: -8.67419  SlogP: 4.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507967  Sterimol/B1: 3.02099  Sterimol/B2: 4.2443  Sterimol/B3: 4.61645
  Sterimol/B4: 8.02026  Sterimol/L: 19.1059 
 
 Surface and Volume Properties
  Accessible surface: 680.619  Positive charged surface: 300.355  Negative charged surface: 380.264  Volume: 389
  Hydrophobic surface: 428.147  Hydrophilic surface: 252.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01996590
IFLAB-ZINC02703940