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


ENAMINE-ZINC03253674

 MMsINC code: MMs01332221
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2ncnc3c2cccc3)c(OC)cc1
InChI:   InChI=1/C17H14ClN3O2S/c1-23-15-7-6-11(18)8-14(15)21-16(22)9-24-17-12-4-2-3-5-13(12)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)

Download   format file 
Drug Similarity  |  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)=83.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -6.24818  SlogP: 4.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127325  Sterimol/B1: 2.37061  Sterimol/B2: 2.74955  Sterimol/B3: 3.47197
  Sterimol/B4: 8.41229  Sterimol/L: 17.6961 
 
 Surface and Volume Properties
  Accessible surface: 598.936  Positive charged surface: 351.486  Negative charged surface: 242.602  Volume: 314.5
  Hydrophobic surface: 458.274  Hydrophilic surface: 140.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.