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


ENAMINE-ZINC04601072

 MMsINC code: MMs01550281
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1cc(ccc1)CNC(=O)CSc1nnc(n1N)-c1sccc1
InChI:   InChI=1/C15H14ClN5OS2/c16-11-4-1-3-10(7-11)8-18-13(22)9-24-15-20-19-14(21(15)17)12-5-2-6-23-12/h1-7H,8-9,17H2,(H,18,22)

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)=58.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -6.56942  SlogP: 3.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027573  Sterimol/B1: 2.46183  Sterimol/B2: 3.29113  Sterimol/B3: 4.99752
  Sterimol/B4: 5.81936  Sterimol/L: 20.5446 
 
 Surface and Volume Properties
  Accessible surface: 625.532  Positive charged surface: 297.098  Negative charged surface: 328.434  Volume: 323.75
  Hydrophobic surface: 448.375  Hydrophilic surface: 177.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.