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


ASINEX-ZINC04904608

 MMsINC code: MMs00400501
Type: Ionized
Formula: C16H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)[O-])cc1
InChI:   InChI=1/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,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)=58.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -4.11839  SlogP: 1.32327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163113  Sterimol/B1: 3.95911  Sterimol/B2: 4.42476  Sterimol/B3: 4.97124
  Sterimol/B4: 7.63527  Sterimol/L: 13.4804 
 
 Surface and Volume Properties
  Accessible surface: 544.074  Positive charged surface: 218.786  Negative charged surface: 325.288  Volume: 305.25
  Hydrophobic surface: 407.926  Hydrophilic surface: 136.148
 
 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:


MMs00400500
ASINEX-ZINC04904608