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


PUBCHEM-ZINC04591671

 MMsINC code: MMs03138866
Type: Neutral
Formula: C13H20ClN3O3S
SMILES:   ClC(C(=O)N(CCCOCC)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H20ClN3O3S/c1-3-20-7-4-6-17(12(19)10(2)14)9-11(18)16-13-15-5-8-21-13/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,16,18)/t10-/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)=88.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.84 g/mol  logS: -2.88903  SlogP: 2.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635702  Sterimol/B1: 2.55203  Sterimol/B2: 3.44101  Sterimol/B3: 4.5715
  Sterimol/B4: 7.26979  Sterimol/L: 17.8736 
 
 Surface and Volume Properties
  Accessible surface: 581.557  Positive charged surface: 377.427  Negative charged surface: 204.13  Volume: 297.5
  Hydrophobic surface: 401.47  Hydrophilic surface: 180.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.