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


PUBCHEM-ZINC05883439

 MMsINC code: MMs03427414
Type: Neutral
Formula: C17H21Cl2N3O2S
SMILES:   Clc1cc(Sc2n(CCC)c(nc2C(C)C)COC(=O)N)cc(Cl)c1
InChI:   InChI=1/C17H21Cl2N3O2S/c1-4-5-22-14(9-24-17(20)23)21-15(10(2)3)16(22)25-13-7-11(18)6-12(19)8-13/h6-8,10H,4-5,9H2,1-3H3,(H2,20,23)

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)=40.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.346 g/mol  logS: -5.91488  SlogP: 6.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117818  Sterimol/B1: 2.19215  Sterimol/B2: 4.00674  Sterimol/B3: 4.97643
  Sterimol/B4: 9.79135  Sterimol/L: 17.0739 
 
 Surface and Volume Properties
  Accessible surface: 638.855  Positive charged surface: 340.688  Negative charged surface: 298.167  Volume: 356.25
  Hydrophobic surface: 449.29  Hydrophilic surface: 189.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.