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


NCID-ZINC01560898

 MMsINC code: MMs02223151
Type: Ionized
Formula: C9H9ClNO3S-
SMILES:   ClCC(=O)NC(CC(=O)[O-])c1sccc1
InChI:   InChI=1/C9H10ClNO3S/c10-5-8(12)11-6(4-9(13)14)7-2-1-3-15-7/h1-3,6H,4-5H2,(H,11,12)(H,13,14)/p-1/t6-/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)=4.34911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.694 g/mol  logS: -2.24117  SlogP: 0.3797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163501  Sterimol/B1: 2.73804  Sterimol/B2: 2.88231  Sterimol/B3: 4.03105
  Sterimol/B4: 6.58242  Sterimol/L: 11.6908 
 
 Surface and Volume Properties
  Accessible surface: 426.548  Positive charged surface: 169.918  Negative charged surface: 256.63  Volume: 204.125
  Hydrophobic surface: 235.065  Hydrophilic surface: 191.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02223150
NCID-ZINC01560898