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


ASINEX-ZINC00118788

 MMsINC code: MMs00077879
Type: Ionized
Formula: C17H11FNO4S-
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1F)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H12FNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1/t14-/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)=70.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.342 g/mol  logS: -5.23962  SlogP: 1.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141356  Sterimol/B1: 3.25529  Sterimol/B2: 3.66636  Sterimol/B3: 5.99393
  Sterimol/B4: 6.49222  Sterimol/L: 14.2382 
 
 Surface and Volume Properties
  Accessible surface: 523.371  Positive charged surface: 241.655  Negative charged surface: 281.717  Volume: 294
  Hydrophobic surface: 366.202  Hydrophilic surface: 157.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00077878
ASINEX-ZINC00118788