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


OAKWOOD-ZINC02528633

 MMsINC code: MMs02544452
Type: Ionized
Formula: C16H15ClNO4S-
SMILES:   Clc1ccc(cc1)-c1sc(C(=O)[O-])c(NC(OC(C)(C)C)=O)c1
InChI:   InChI=1/C16H16ClNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(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)=25.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -5.81141  SlogP: 3.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476709  Sterimol/B1: 2.29835  Sterimol/B2: 3.11432  Sterimol/B3: 4.9702
  Sterimol/B4: 7.98274  Sterimol/L: 17.6032 
 
 Surface and Volume Properties
  Accessible surface: 592.138  Positive charged surface: 278.626  Negative charged surface: 313.512  Volume: 307.25
  Hydrophobic surface: 430.49  Hydrophilic surface: 161.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02544451
OAKWOOD-ZINC02528633