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


ENAMINE-ZINC03403074

 MMsINC code: MMs01421065
Type: Neutral
Formula: C20H21ClN4O3S
SMILES:   Clc1ccc(nc1)NC(=O)C(SC1=Nc2c(cccc2)C(=O)N1C(COC)C)C
InChI:   InChI=1/C20H21ClN4O3S/c1-12(11-28-3)25-19(27)15-6-4-5-7-16(15)23-20(25)29-13(2)18(26)24-17-9-8-14(21)10-22-17/h4-10,12-13H,11H2,1-3H3,(H,22,24,26)/t12-,13-/m0/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)=98.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.932 g/mol  logS: -5.7142  SlogP: 3.9736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067318  Sterimol/B1: 2.35676  Sterimol/B2: 3.33381  Sterimol/B3: 6.13845
  Sterimol/B4: 9.08777  Sterimol/L: 18.6868 
 
 Surface and Volume Properties
  Accessible surface: 686.862  Positive charged surface: 429.402  Negative charged surface: 257.46  Volume: 385.875
  Hydrophobic surface: 562.591  Hydrophilic surface: 124.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.