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


COMGENEX-ZINC00329568

 MMsINC code: MMs01124002
Type: Neutral
Formula: C15H15ClN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2oc(cc2)C)ccc1
InChI:   InChI=1/C15H15ClN2O2S/c1-10-5-6-13(20-10)14-18(7-8-21-14)15(19)17-12-4-2-3-11(16)9-12/h2-6,9,14H,7-8H2,1H3,(H,17,19)/t14-/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)=34.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -4.9108  SlogP: 4.61642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188699  Sterimol/B1: 2.30378  Sterimol/B2: 2.46976  Sterimol/B3: 6.44264
  Sterimol/B4: 8.67297  Sterimol/L: 13.142 
 
 Surface and Volume Properties
  Accessible surface: 559.667  Positive charged surface: 299.763  Negative charged surface: 259.903  Volume: 288.5
  Hydrophobic surface: 488.679  Hydrophilic surface: 70.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.