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PUBCHEM-ZINC05650815

 MMsINC code: MMs03337125
Type: Neutral
Formula: C11H16ClO2PS2
SMILES:   Clc1ccc(cc1)CSP(=S)(OCC)OCC
InChI:   InChI=1/C11H16ClO2PS2/c1-3-13-15(16,14-4-2)17-9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.806 g/mol  logS: -5.12507  SlogP: 5.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181888  Sterimol/B1: 2.11585  Sterimol/B2: 3.64507  Sterimol/B3: 4.62947
  Sterimol/B4: 7.04044  Sterimol/L: 13.8949 
 
 Surface and Volume Properties
  Accessible surface: 496.327  Positive charged surface: 249.272  Negative charged surface: 247.054  Volume: 273.875
  Hydrophobic surface: 350.436  Hydrophilic surface: 145.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.