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PUBCHEM-ZINC04493840

 MMsINC code: MMs03126146
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)Cc1ccccc1)CCCOC)C
InChI:   InChI=1/C18H23N3O3S/c1-14-13-25-18(19-14)20-16(22)12-21(9-6-10-24-2)17(23)11-15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.61209  SlogP: 2.49779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685388  Sterimol/B1: 3.41342  Sterimol/B2: 3.8814  Sterimol/B3: 7.37778
  Sterimol/B4: 7.62941  Sterimol/L: 16.4265 
 
 Surface and Volume Properties
  Accessible surface: 670.532  Positive charged surface: 440.897  Negative charged surface: 229.635  Volume: 346.625
  Hydrophobic surface: 566.697  Hydrophilic surface: 103.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.