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


KEYORGANICS-ZINC04025239

 MMsINC code: MMs02117406
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1cc(NC(=O)CSc2nccn2C)ccc1
InChI:   InChI=1/C12H12ClN3OS/c1-16-6-5-14-12(16)18-8-11(17)15-10-4-2-3-9(13)7-10/h2-7H,8H2,1H3,(H,15,17)

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)=48.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -4.23697  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166189  Sterimol/B1: 2.20587  Sterimol/B2: 2.75488  Sterimol/B3: 3.08444
  Sterimol/B4: 6.01211  Sterimol/L: 16.7296 
 
 Surface and Volume Properties
  Accessible surface: 509.928  Positive charged surface: 302.702  Negative charged surface: 207.226  Volume: 250.625
  Hydrophobic surface: 402.567  Hydrophilic surface: 107.361
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.