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


COMGENEX-ZINC00326874

 MMsINC code: MMs01123457
Type: Neutral
Formula: C13H18ClN3O3S
SMILES:   ClC(C(=O)N(CC1OCCC1)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H18ClN3O3S/c1-9(14)12(19)17(7-10-3-2-5-20-10)8-11(18)16-13-15-4-6-21-13/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,15,16,18)/t9-,10+/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)=73.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.824 g/mol  logS: -2.91243  SlogP: 2.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118023  Sterimol/B1: 2.68958  Sterimol/B2: 2.91392  Sterimol/B3: 4.54664
  Sterimol/B4: 8.02381  Sterimol/L: 15.5298 
 
 Surface and Volume Properties
  Accessible surface: 556.539  Positive charged surface: 345.163  Negative charged surface: 211.376  Volume: 291.25
  Hydrophobic surface: 382.573  Hydrophilic surface: 173.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.