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PUBCHEM-ZINC04750365

 MMsINC code: MMs03165954
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H21N3O5S/c1-25-16-6-5-15(12-17(16)26-2)27(23,24)21-10-8-20(9-11-21)18(22)14-4-3-7-19-13-14/h3-7,12-13H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -2.12438  SlogP: 1.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861874  Sterimol/B1: 1.98655  Sterimol/B2: 3.56949  Sterimol/B3: 5.57461
  Sterimol/B4: 7.54925  Sterimol/L: 17.0514 
 
 Surface and Volume Properties
  Accessible surface: 624.566  Positive charged surface: 456.642  Negative charged surface: 167.924  Volume: 348
  Hydrophobic surface: 505.577  Hydrophilic surface: 118.989
 
 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.