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PUBCHEM-ZINC04151242

 MMsINC code: MMs03094131
Type: Neutral
Formula: C20H23N2O3PS
SMILES:   S=P1(OC(CCO1)C)C(Nc1ccc(OC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H23N2O3PS/c1-14-11-12-24-26(27,25-14)20(22-15-7-9-16(23-2)10-8-15)18-13-21-19-6-4-3-5-17(18)19/h3-10,13-14,20-22H,11-12H2,1-2H3/t14-,20-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -5.12219  SlogP: 5.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239311  Sterimol/B1: 2.51541  Sterimol/B2: 3.58458  Sterimol/B3: 5.91056
  Sterimol/B4: 9.18007  Sterimol/L: 15.7814 
 
 Surface and Volume Properties
  Accessible surface: 645.839  Positive charged surface: 414.876  Negative charged surface: 227.046  Volume: 371.125
  Hydrophobic surface: 529.638  Hydrophilic surface: 116.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.