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PUBCHEM-ZINC05821296

 MMsINC code: MMs03400339
Type: Neutral
Formula: C16H25N2O5PS
SMILES:   S=P(Oc1ccc(cc1)\C=N\OC(=O)NCCCC)(OCC)OCC
InChI:   InChI=1/C16H25N2O5PS/c1-4-7-12-17-16(19)22-18-13-14-8-10-15(11-9-14)23-24(25,20-5-2)21-6-3/h8-11,13H,4-7,12H2,1-3H3,(H,17,19)/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.425 g/mol  logS: -4.89058  SlogP: 4.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259122  Sterimol/B1: 2.87576  Sterimol/B2: 4.18933  Sterimol/B3: 4.69595
  Sterimol/B4: 5.71821  Sterimol/L: 22.897 
 
 Surface and Volume Properties
  Accessible surface: 709.131  Positive charged surface: 480.451  Negative charged surface: 228.68  Volume: 359.125
  Hydrophobic surface: 478.078  Hydrophilic surface: 231.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.