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


OTAVA-ZINC05020496

 MMsINC code: MMs02587677
Type: Neutral
Formula: C18H12Cl2FN2S+
SMILES:   Clc1cc(ccc1Cl)CC=1Sc2[nH+]c(cn2C=1)-c1ccc(F)cc1
InChI:   InChI=1/C18H11Cl2FN2S/c19-15-6-1-11(8-16(15)20)7-14-9-23-10-17(22-18(23)24-14)12-2-4-13(21)5-3-12/h1-6,8-10H,7H2/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)=70.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.278 g/mol  logS: -7.36122  SlogP: 5.56187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063777  Sterimol/B1: 2.63741  Sterimol/B2: 4.29484  Sterimol/B3: 4.48337
  Sterimol/B4: 5.73432  Sterimol/L: 18.518 
 
 Surface and Volume Properties
  Accessible surface: 597.682  Positive charged surface: 283.13  Negative charged surface: 314.552  Volume: 324
  Hydrophobic surface: 527.095  Hydrophilic surface: 70.587
 
 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


MMs02587678
OTAVA-ZINC05020496