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


MAYBRIDGE-ZINC00100424

 MMsINC code: MMs02131686
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(cc1)C(Sc1ccccc1N)C[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O2S/c15-11-7-5-10(6-8-11)14(9-17(18)19)20-13-4-2-1-3-12(13)16/h1-8,14H,9,16H2/t14-/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)=83.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -5.39006  SlogP: 4.1278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258799  Sterimol/B1: 2.82228  Sterimol/B2: 4.31989  Sterimol/B3: 5.03574
  Sterimol/B4: 7.67988  Sterimol/L: 12.0512 
 
 Surface and Volume Properties
  Accessible surface: 504.241  Positive charged surface: 231.069  Negative charged surface: 273.172  Volume: 268.125
  Hydrophobic surface: 364.084  Hydrophilic surface: 140.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.