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PUBCHEM-ZINC01196967

 MMsINC code: MMs02786421
Type: Neutral
Formula: C17H19N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C17H19N3O4S/c1-13-3-2-4-16(18-13)19-17(21)14-5-7-15(8-6-14)25(22,23)20-9-11-24-12-10-20/h2-8H,9-12H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -2.92642  SlogP: 1.66322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035494  Sterimol/B1: 2.21033  Sterimol/B2: 2.91835  Sterimol/B3: 4.48736
  Sterimol/B4: 6.27241  Sterimol/L: 18.0151 
 
 Surface and Volume Properties
  Accessible surface: 602.354  Positive charged surface: 382.946  Negative charged surface: 219.409  Volume: 322.625
  Hydrophobic surface: 483.647  Hydrophilic surface: 118.707
 
 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.