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


COMGENEX-ZINC00429976

 MMsINC code: MMs01124070
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2occc2)ccc1
InChI:   InChI=1/C14H13ClN2O2S/c15-10-3-1-4-11(9-10)16-14(18)17-6-8-20-13(17)12-5-2-7-19-12/h1-5,7,9,13H,6,8H2,(H,16,18)/t13-/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)=34.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.59741  SlogP: 4.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14219  Sterimol/B1: 3.01528  Sterimol/B2: 5.2184  Sterimol/B3: 5.46357
  Sterimol/B4: 5.47066  Sterimol/L: 13.2275 
 
 Surface and Volume Properties
  Accessible surface: 524.244  Positive charged surface: 263.016  Negative charged surface: 261.228  Volume: 270
  Hydrophobic surface: 452.005  Hydrophilic surface: 72.239
 
 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.