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


ENAMINE-ZINC02622327

 MMsINC code: MMs01256213
Type: Neutral
Formula: C15H15Cl2N3O2S2
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CCSC)C(=O)Nc1sccn1
InChI:   InChI=1/C15H15Cl2N3O2S2/c1-23-6-4-12(14(22)20-15-18-5-7-24-15)19-13(21)10-3-2-9(16)8-11(10)17/h2-3,5,7-8,12H,4,6H2,1H3,(H,19,21)(H,18,20,22)/t12-/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)=75.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.342 g/mol  logS: -5.66104  SlogP: 3.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504043  Sterimol/B1: 2.3983  Sterimol/B2: 2.70962  Sterimol/B3: 4.76824
  Sterimol/B4: 10.6434  Sterimol/L: 17.364 
 
 Surface and Volume Properties
  Accessible surface: 625.057  Positive charged surface: 287.107  Negative charged surface: 337.95  Volume: 333.625
  Hydrophobic surface: 504.087  Hydrophilic surface: 120.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.