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


PUBCHEM-ZINC06713515

 MMsINC code: MMs03847504
Type: Neutral
Formula: C20H25ClN4O2S
SMILES:   Clc1cc(NC(=S)N(Cc2ccncc2)CCN2CCOCC2)c(OC)cc1
InChI:   InChI=1/C20H25ClN4O2S/c1-26-19-3-2-17(21)14-18(19)23-20(28)25(15-16-4-6-22-7-5-16)9-8-24-10-12-27-13-11-24/h2-7,14H,8-13,15H2,1H3,(H,23,28)

Download   format file 
Drug Similarity  |  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)=141.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.965 g/mol  logS: -4.25958  SlogP: 3.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162256  Sterimol/B1: 2.54773  Sterimol/B2: 2.55912  Sterimol/B3: 8.61846
  Sterimol/B4: 9.15568  Sterimol/L: 15.4858 
 
 Surface and Volume Properties
  Accessible surface: 684.75  Positive charged surface: 486.695  Negative charged surface: 198.055  Volume: 390.75
  Hydrophobic surface: 602.172  Hydrophilic surface: 82.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03847505
PUBCHEM-ZINC06713515