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CHEMDIV-ZINC06948829

 MMsINC code: MMs01067965
Type: Neutral
Formula: C17H23N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OCC)c1c(onc1\C=C\N(C)C)C
InChI:   InChI=1/C17H23N3O4S/c1-6-23-16-10-8-7-9-15(16)20(5)25(21,22)17-13(2)24-18-14(17)11-12-19(3)4/h7-12H,6H2,1-5H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.454 g/mol  logS: -2.75657  SlogP: 2.73912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193152  Sterimol/B1: 2.35989  Sterimol/B2: 3.2804  Sterimol/B3: 6.48868
  Sterimol/B4: 8.85355  Sterimol/L: 14.2876 
 
 Surface and Volume Properties
  Accessible surface: 594.951  Positive charged surface: 408.582  Negative charged surface: 186.369  Volume: 345
  Hydrophobic surface: 506.042  Hydrophilic surface: 88.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.