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


CHEMBRIDGE-ZINC00900715

 MMsINC code: MMs00645513
Type: Neutral
Formula: C12H15ClNO4PS2
SMILES:   Clc1cc2OC(=O)N(c2cc1)CSP(=S)(OCC)OCC
InChI:   InChI=1/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

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)=13.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.814 g/mol  logS: -5.5285  SlogP: 4.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118896  Sterimol/B1: 2.38068  Sterimol/B2: 3.85077  Sterimol/B3: 4.9554
  Sterimol/B4: 7.39463  Sterimol/L: 16.1507 
 
 Surface and Volume Properties
  Accessible surface: 540.183  Positive charged surface: 265.603  Negative charged surface: 274.58  Volume: 302.125
  Hydrophobic surface: 354.892  Hydrophilic surface: 185.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.