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


CHEMBRIDGE-ZINC00130347

 MMsINC code: MMs00590184
Type: Tautomer
Formula: C16H17ClN2OS
SMILES:   Clc1cc(NC(=O)C2=C3C(SC2=N)CC(CC3)C)ccc1
InChI:   InChI=1/C16H17ClN2OS/c1-9-5-6-12-13(7-9)21-15(18)14(12)16(20)19-11-4-2-3-10(17)8-11/h2-4,8-9,13,18H,5-7H2,1H3,(H,19,20)/b18-15+/t9-,13+/m1/s1

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)=63.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.844 g/mol  logS: -6.03979  SlogP: 4.48777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902119  Sterimol/B1: 2.11299  Sterimol/B2: 3.694  Sterimol/B3: 5.14717
  Sterimol/B4: 6.32988  Sterimol/L: 14.7997 
 
 Surface and Volume Properties
  Accessible surface: 535.336  Positive charged surface: 271.489  Negative charged surface: 263.847  Volume: 290.625
  Hydrophobic surface: 383.317  Hydrophilic surface: 152.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00590182
CHEMBRIDGE-ZINC00130347