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


PUBCHEM-ZINC06678158

 MMsINC code: MMs03837483
Type: Neutral
Formula: C10H11ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC)n1N
InChI:   InChI=1/C10H11ClN4S/c1-2-16-10-14-13-9(15(10)12)7-3-5-8(11)6-4-7/h3-6H,2,12H2,1H3

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)=51.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.745 g/mol  logS: -5.33361  SlogP: 2.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124988  Sterimol/B1: 2.46381  Sterimol/B2: 2.55233  Sterimol/B3: 3.92134
  Sterimol/B4: 3.95138  Sterimol/L: 16.4401 
 
 Surface and Volume Properties
  Accessible surface: 451.779  Positive charged surface: 222.947  Negative charged surface: 228.832  Volume: 224.5
  Hydrophobic surface: 305.56  Hydrophilic surface: 146.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.