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


ENAMINE-ZINC05211200

 MMsINC code: MMs01597615
Type: Neutral
Formula: C17H16ClN3S
SMILES:   Clc1ccccc1C(Sc1[nH]nc(n1)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H16ClN3S/c1-11-7-9-13(10-8-11)16-19-17(21-20-16)22-12(2)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20,21)/t12-/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)=71.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.855 g/mol  logS: -7.5955  SlogP: 5.38232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224484  Sterimol/B1: 3.07603  Sterimol/B2: 3.08337  Sterimol/B3: 3.53115
  Sterimol/B4: 7.04556  Sterimol/L: 17.7729 
 
 Surface and Volume Properties
  Accessible surface: 569.966  Positive charged surface: 288.143  Negative charged surface: 281.823  Volume: 307.75
  Hydrophobic surface: 452.331  Hydrophilic surface: 117.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.