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


COMGENEX-ZINC04490032

 MMsINC code: MMs01141479
Type: Neutral
Formula: C13H20ClN3O2S
SMILES:   ClC(C(=O)N(CCCCC)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H20ClN3O2S/c1-3-4-5-7-17(12(19)10(2)14)9-11(18)16-13-15-6-8-20-13/h6,8,10H,3-5,7,9H2,1-2H3,(H,15,16,18)/t10-/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)=84.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.841 g/mol  logS: -3.77683  SlogP: 3.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707293  Sterimol/B1: 2.87508  Sterimol/B2: 3.4309  Sterimol/B3: 3.74495
  Sterimol/B4: 7.24957  Sterimol/L: 16.4742 
 
 Surface and Volume Properties
  Accessible surface: 559.292  Positive charged surface: 340.577  Negative charged surface: 218.715  Volume: 290.5
  Hydrophobic surface: 371.304  Hydrophilic surface: 187.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.