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PUBCHEM-ZINC05576238

 MMsINC code: MMs03312006
Type: Neutral
Formula: C11H17O3PS2
SMILES:   S(=O)(CC)c1ccc(OP(=S)(OCC)C)cc1
InChI:   InChI=1/C11H17O3PS2/c1-4-13-15(3,16)14-10-6-8-11(9-7-10)17(12)5-2/h6-9H,4-5H2,1-3H3/t15-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.36 g/mol  logS: -3.51133  SlogP: 3.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411856  Sterimol/B1: 2.17664  Sterimol/B2: 3.6673  Sterimol/B3: 3.886
  Sterimol/B4: 4.61372  Sterimol/L: 17.4688 
 
 Surface and Volume Properties
  Accessible surface: 512.542  Positive charged surface: 311.605  Negative charged surface: 200.937  Volume: 262
  Hydrophobic surface: 334.196  Hydrophilic surface: 178.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.