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


PUBCHEM-ZINC00006122

 MMsINC code: MMs02626182
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc2c([nH]c(C(=O)NCC)c2Sc2ccccc2)cc1
InChI:   InChI=1/C17H15ClN2OS/c1-2-19-17(21)15-16(22-12-6-4-3-5-7-12)13-10-11(18)8-9-14(13)20-15/h3-10,20H,2H2,1H3,(H,19,21)

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)=42.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -5.88059  SlogP: 4.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126414  Sterimol/B1: 3.77581  Sterimol/B2: 4.55085  Sterimol/B3: 6.41355
  Sterimol/B4: 6.50455  Sterimol/L: 14.6833 
 
 Surface and Volume Properties
  Accessible surface: 562.65  Positive charged surface: 287.612  Negative charged surface: 272.081  Volume: 301
  Hydrophobic surface: 487.836  Hydrophilic surface: 74.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.