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


OTAVA-ZINC05012448

 MMsINC code: MMs02587083
Type: Neutral
Formula: C18H12Cl3N2S+
SMILES:   Clc1ccc(Cl)cc1CC=1Sc2[nH+]c(cn2C=1)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H11Cl3N2S/c19-13-3-1-11(2-4-13)17-10-23-9-15(24-18(23)22-17)8-12-7-14(20)5-6-16(12)21/h1-7,9-10H,8H2/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)=67.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.733 g/mol  logS: -7.80053  SlogP: 6.07617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664759  Sterimol/B1: 3.85627  Sterimol/B2: 3.93362  Sterimol/B3: 3.98707
  Sterimol/B4: 6.02808  Sterimol/L: 18.3289 
 
 Surface and Volume Properties
  Accessible surface: 615.868  Positive charged surface: 268.696  Negative charged surface: 347.172  Volume: 333.5
  Hydrophobic surface: 545.113  Hydrophilic surface: 70.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02587084
OTAVA-ZINC05012448