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PUBCHEM-ZINC03625943

 MMsINC code: MMs03025836
Type: Neutral
Formula: C14H24NO5PS2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C14H24NO5PS2/c1-5-15(6-2)23(16,17)14-11-9-13(10-12-14)20-21(22,18-7-3)19-8-4/h9-12H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.454 g/mol  logS: -4.0437  SlogP: 3.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484722  Sterimol/B1: 2.50474  Sterimol/B2: 2.66006  Sterimol/B3: 4.83168
  Sterimol/B4: 8.29052  Sterimol/L: 17.7319 
 
 Surface and Volume Properties
  Accessible surface: 619.25  Positive charged surface: 385.69  Negative charged surface: 233.56  Volume: 338.25
  Hydrophobic surface: 409.042  Hydrophilic surface: 210.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.