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


MAYBRIDGE-ZINC00144998

 MMsINC code: MMs02140393
Type: Neutral
Formula: C14H21ClN3S+
SMILES:   Clc1ccc(cc1)CSC=1NC[NH+](CN=1)C(C)(C)C
InChI:   InChI=1/C14H20ClN3S/c1-14(2,3)18-9-16-13(17-10-18)19-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17)/p+1

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)=-40.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.862 g/mol  logS: -3.82288  SlogP: 2.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064322  Sterimol/B1: 2.46811  Sterimol/B2: 2.70488  Sterimol/B3: 4.44204
  Sterimol/B4: 4.75626  Sterimol/L: 17.9596 
 
 Surface and Volume Properties
  Accessible surface: 547.86  Positive charged surface: 333.439  Negative charged surface: 214.421  Volume: 292.375
  Hydrophobic surface: 410.404  Hydrophilic surface: 137.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02140394
MAYBRIDGE-ZINC00144998