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


VITASM-ZINC04616285

 MMsINC code: MMs03954166
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1cc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)ccc1C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-13-7-8-15(18(24)25)16(20)11-13/h4-8,10-11H,2-3,9H2,1H3,(H,24,25)(H2,21,22,23,27)/p-1

Download   format file 
Drug Similarity  |  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)=64.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.87708  SlogP: 3.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300683  Sterimol/B1: 2.72076  Sterimol/B2: 4.45853  Sterimol/B3: 4.7551
  Sterimol/B4: 4.76011  Sterimol/L: 23.4233 
 
 Surface and Volume Properties
  Accessible surface: 696.064  Positive charged surface: 344.172  Negative charged surface: 351.891  Volume: 363.125
  Hydrophobic surface: 467.386  Hydrophilic surface: 228.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03954165
VITASM-ZINC04616285