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


ENAMINE-ZINC04549079

 MMsINC code: MMs01546883
Type: Neutral
Formula: C19H24ClN5O2S
SMILES:   Clc1ccccc1-c1nnc(SC(C(C)C)C(=O)NC(=O)N)n1C1CCCC1
InChI:   InChI=1/C19H24ClN5O2S/c1-11(2)15(17(26)22-18(21)27)28-19-24-23-16(13-9-5-6-10-14(13)20)25(19)12-7-3-4-8-12/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H3,21,22,26,27)/t15-/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)=82.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.953 g/mol  logS: -7.11424  SlogP: 4.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115345  Sterimol/B1: 3.45824  Sterimol/B2: 3.57095  Sterimol/B3: 5.4319
  Sterimol/B4: 8.37743  Sterimol/L: 16.179 
 
 Surface and Volume Properties
  Accessible surface: 652.606  Positive charged surface: 380.74  Negative charged surface: 271.866  Volume: 378.25
  Hydrophobic surface: 456.619  Hydrophilic surface: 195.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.