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ENAMINE-ZINC05445523

 MMsINC code: MMs01614124
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccc(cc2)C#N)ccc1
InChI:   InChI=1/C18H17N3O4S/c19-13-14-4-6-15(7-5-14)18(22)20-16-2-1-3-17(12-16)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -3.91084  SlogP: 1.83148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560149  Sterimol/B1: 2.51148  Sterimol/B2: 3.67266  Sterimol/B3: 4.013
  Sterimol/B4: 8.13885  Sterimol/L: 19.1147 
 
 Surface and Volume Properties
  Accessible surface: 606.843  Positive charged surface: 355.208  Negative charged surface: 251.635  Volume: 328.5
  Hydrophobic surface: 425.146  Hydrophilic surface: 181.697
 
 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.