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


IBS-ZINC04747568

 MMsINC code: MMs01891697
Type: Ionized
Formula: C18H13ClNO4S2-
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(C(CC)C(=O)[O-])C/1=O
InChI:   InChI=1/C18H14ClNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-10-7-8-14(24-10)11-5-3-4-6-12(11)19/h3-9,13H,2H2,1H3,(H,22,23)/p-1/b15-9+/t13-/m0/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)=52.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -7.90426  SlogP: 3.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978195  Sterimol/B1: 2.28671  Sterimol/B2: 4.67989  Sterimol/B3: 6.22351
  Sterimol/B4: 6.52518  Sterimol/L: 15.5999 
 
 Surface and Volume Properties
  Accessible surface: 609.761  Positive charged surface: 245.749  Negative charged surface: 364.012  Volume: 344.25
  Hydrophobic surface: 403.32  Hydrophilic surface: 206.441
 
 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:


MMs01891696
IBS-ZINC04747568