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


CHEMDIV-ZINC05036624

 MMsINC code: MMs00982285
Type: Neutral
Formula: C16H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC1CCCCC1C
InChI:   InChI=1/C16H21ClN2OS/c1-3-19-12-9-15(17)21-14(12)8-13(19)16(20)18-11-7-5-4-6-10(11)2/h8-11H,3-7H2,1-2H3,(H,18,20)/t10-,11-/m1/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)=18.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.876 g/mol  logS: -4.53606  SlogP: 4.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884303  Sterimol/B1: 2.45525  Sterimol/B2: 2.5603  Sterimol/B3: 5.03394
  Sterimol/B4: 7.27932  Sterimol/L: 17.0246 
 
 Surface and Volume Properties
  Accessible surface: 563.364  Positive charged surface: 321.566  Negative charged surface: 241.798  Volume: 307.125
  Hydrophobic surface: 493.489  Hydrophilic surface: 69.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.