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


ENAMINE-ZINC06589256

 MMsINC code: MMs01680298
Type: Neutral
Formula: C15H13Cl2N3O2S
SMILES:   Clc1c(S(=O)(=O)Nc2cc3c([nH]nc3)cc2)c(C)c(Cl)cc1C
InChI:   InChI=1/C15H13Cl2N3O2S/c1-8-5-12(16)9(2)15(14(8)17)23(21,22)20-11-3-4-13-10(6-11)7-18-19-13/h3-7,20H,1-2H3,(H,18,19)

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)=85.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.26 g/mol  logS: -5.11896  SlogP: 4.28734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23046  Sterimol/B1: 3.03917  Sterimol/B2: 3.56407  Sterimol/B3: 5.63027
  Sterimol/B4: 6.07691  Sterimol/L: 13.0913 
 
 Surface and Volume Properties
  Accessible surface: 519.05  Positive charged surface: 258.02  Negative charged surface: 258.045  Volume: 297.375
  Hydrophobic surface: 388.055  Hydrophilic surface: 130.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.