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


ENAMINE-ZINC05446816

 MMsINC code: MMs01614911
Type: Neutral
Formula: C15H10ClN3O3S
SMILES:   Clc1cc2C=C(C(=O)N)/C(/Oc2cc1)=N\NC(=O)c1sccc1
InChI:   InChI=1/C15H10ClN3O3S/c16-9-3-4-11-8(6-9)7-10(13(17)20)15(22-11)19-18-14(21)12-2-1-5-23-12/h1-7H,(H2,17,20)(H,18,21)/b19-15+

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)=96.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.782 g/mol  logS: -5.74727  SlogP: 2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388684  Sterimol/B1: 2.98992  Sterimol/B2: 3.99536  Sterimol/B3: 4.51005
  Sterimol/B4: 4.76065  Sterimol/L: 17.3726 
 
 Surface and Volume Properties
  Accessible surface: 536.047  Positive charged surface: 221.585  Negative charged surface: 314.462  Volume: 284
  Hydrophobic surface: 377.414  Hydrophilic surface: 158.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.