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


COMGENEX-ZINC04366243

 MMsINC code: MMs01132631
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(-n2c(nnc2SC(CCC)C(OCC)=O)C2CC2)ccc1Cl
InChI:   InChI=1/C18H21Cl2N3O2S/c1-3-5-15(17(24)25-4-2)26-18-22-21-16(11-6-7-11)23(18)12-8-9-13(19)14(20)10-12/h8-11,15H,3-7H2,1-2H3/t15-/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)=85.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -6.86634  SlogP: 5.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130324  Sterimol/B1: 2.58143  Sterimol/B2: 3.23995  Sterimol/B3: 6.1446
  Sterimol/B4: 9.77155  Sterimol/L: 14.1333 
 
 Surface and Volume Properties
  Accessible surface: 689.461  Positive charged surface: 380.487  Negative charged surface: 308.974  Volume: 370.875
  Hydrophobic surface: 540.932  Hydrophilic surface: 148.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.