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


PUBCHEM-ZINC05720769

 MMsINC code: MMs03358412
Type: Neutral
Formula: C10H15ClN2S
SMILES:   Clc1sc(cn1)CN1CCCCC1C
InChI:   InChI=1/C10H15ClN2S/c1-8-4-2-3-5-13(8)7-9-6-12-10(11)14-9/h6,8H,2-5,7H2,1H3/t8-/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)=26.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -2.69627  SlogP: 3.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149411  Sterimol/B1: 1.99899  Sterimol/B2: 3.45031  Sterimol/B3: 3.72508
  Sterimol/B4: 6.81426  Sterimol/L: 12.8549 
 
 Surface and Volume Properties
  Accessible surface: 427.938  Positive charged surface: 247.823  Negative charged surface: 180.116  Volume: 213.875
  Hydrophobic surface: 375.058  Hydrophilic surface: 52.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03358413
PUBCHEM-ZINC05720769