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


CHEMBLOCK-ZINC04573445

 MMsINC code: MMs00557568
Type: Neutral
Formula: C14H16FN2O3S+
SMILES:   [S+](C)(C)C=1C(=O)NC(=O)N(CCc2ccc(F)cc2)C=1O
InChI:   InChI=1/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H-,16,18,19,20)/p+1

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)=19.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.357 g/mol  logS: -3.32175  SlogP: 1.52497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384434  Sterimol/B1: 2.26984  Sterimol/B2: 4.05463  Sterimol/B3: 4.09346
  Sterimol/B4: 4.7421  Sterimol/L: 16.2618 
 
 Surface and Volume Properties
  Accessible surface: 514.862  Positive charged surface: 312.113  Negative charged surface: 202.75  Volume: 272.75
  Hydrophobic surface: 342.944  Hydrophilic surface: 171.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: no related molecules available.