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


PUBCHEM-ZINC02990943

 MMsINC code: MMs02976123
Type: Ionized
Formula: C21H14FN2O3S2-
SMILES:   S1\C(=C\c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C21H15FN2O3S2/c22-16-7-3-1-5-13(16)10-23-11-14(15-6-2-4-8-17(15)23)9-18-20(27)24(12-19(25)26)21(28)29-18/h1-9,11H,10,12H2,(H,25,26)/p-1/b18-9+

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)=58.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.484 g/mol  logS: -6.74103  SlogP: 3.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991452  Sterimol/B1: 3.63535  Sterimol/B2: 4.2155  Sterimol/B3: 4.45267
  Sterimol/B4: 8.70335  Sterimol/L: 16.5731 
 
 Surface and Volume Properties
  Accessible surface: 644.135  Positive charged surface: 276.347  Negative charged surface: 362.824  Volume: 367.25
  Hydrophobic surface: 412.568  Hydrophilic surface: 231.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02976122
PUBCHEM-ZINC02990943