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


NCID-ZINC01600092

 MMsINC code: MMs02253293
Type: Neutral
Formula: C12H17Cl2O3PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OC(C)C)OC(C)C
InChI:   InChI=1/C12H17Cl2O3PS/c1-8(2)15-18(19,16-9(3)4)17-12-6-5-10(13)7-11(12)14/h5-9H,1-4H3

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)=48.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.211 g/mol  logS: -5.59872  SlogP: 5.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160409  Sterimol/B1: 3.21289  Sterimol/B2: 3.7659  Sterimol/B3: 5.72402
  Sterimol/B4: 6.72789  Sterimol/L: 14.1619 
 
 Surface and Volume Properties
  Accessible surface: 541.694  Positive charged surface: 265.207  Negative charged surface: 276.488  Volume: 292
  Hydrophobic surface: 425.287  Hydrophilic surface: 116.407
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.