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


ENAMINE-ZINC03518225

 MMsINC code: MMs01487417
Type: Neutral
Formula: C16H17ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCCC2=O)n1CC
InChI:   InChI=1/C16H17ClN4O2S/c1-2-20-15(11-5-7-12(17)8-6-11)18-19-16(20)24-10-14(23)21-9-3-4-13(21)22/h5-8H,2-4,9-10H2,1H3

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)=53.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.857 g/mol  logS: -5.93411  SlogP: 3.1259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166405  Sterimol/B1: 2.29479  Sterimol/B2: 2.46028  Sterimol/B3: 3.47083
  Sterimol/B4: 7.35854  Sterimol/L: 19.9467 
 
 Surface and Volume Properties
  Accessible surface: 598.921  Positive charged surface: 329.544  Negative charged surface: 269.377  Volume: 320.75
  Hydrophobic surface: 447.538  Hydrophilic surface: 151.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.