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


ENAMINE-ZINC02639280

 MMsINC code: MMs01267969
Type: Neutral
Formula: C11H8ClN3S3
SMILES:   Clc1ccc(N2N=C(SC2=S)SC(C#N)C)cc1
InChI:   InChI=1/C11H8ClN3S3/c1-7(6-13)17-10-14-15(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7H,1H3/t7-/m1/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)=63.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.857 g/mol  logS: -6.39762  SlogP: 4.09438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940858  Sterimol/B1: 2.26879  Sterimol/B2: 3.66095  Sterimol/B3: 4.29494
  Sterimol/B4: 6.59488  Sterimol/L: 14.9739 
 
 Surface and Volume Properties
  Accessible surface: 497.107  Positive charged surface: 165.019  Negative charged surface: 332.088  Volume: 257.125
  Hydrophobic surface: 249.8  Hydrophilic surface: 247.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.