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PUBCHEM-ZINC03638973

 MMsINC code: MMs03030605
Type: Neutral
Formula: C12H20NO6PS
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(OP(OC)(OC)=O)cc1
InChI:   InChI=1/C12H20NO6PS/c1-5-13(6-2)21(15,16)12-9-7-11(8-10-12)19-20(14,17-3)18-4/h7-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.333 g/mol  logS: -2.136  SlogP: 1.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052552  Sterimol/B1: 2.36098  Sterimol/B2: 2.51524  Sterimol/B3: 5.33634
  Sterimol/B4: 5.8479  Sterimol/L: 16.606 
 
 Surface and Volume Properties
  Accessible surface: 541.259  Positive charged surface: 353.014  Negative charged surface: 188.245  Volume: 292.5
  Hydrophobic surface: 389.23  Hydrophilic surface: 152.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.