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


MAYBRIDGE-ZINC01039408

 MMsINC code: MMs02153208
Type: Neutral
Formula: C14H10ClNO4S2
SMILES:   Clc1ccc(SC2c3c(S(=O)(=O)C2)cc([N+](=O)[O-])cc3)cc1
InChI:   InChI=1/C14H10ClNO4S2/c15-9-1-4-11(5-2-9)21-13-8-22(19,20)14-7-10(16(17)18)3-6-12(13)14/h1-7,13H,8H2/t13-/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)=76.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.822 g/mol  logS: -5.98823  SlogP: 3.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795435  Sterimol/B1: 2.47326  Sterimol/B2: 3.11677  Sterimol/B3: 5.00298
  Sterimol/B4: 5.97235  Sterimol/L: 17.1065 
 
 Surface and Volume Properties
  Accessible surface: 519.498  Positive charged surface: 170.562  Negative charged surface: 348.937  Volume: 277.5
  Hydrophobic surface: 341.509  Hydrophilic surface: 177.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.