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PUBCHEM-ZINC06380747

 MMsINC code: MMs03694720
Type: Neutral
Formula: C17H22N2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O3S/c1-5-10-22-19-16(23-13-8-6-12(4)7-9-13)14(11(2)3)15(20)18-17(19)21/h6-9,11H,5,10H2,1-4H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -5.78241  SlogP: 3.84812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227797  Sterimol/B1: 2.2737  Sterimol/B2: 3.37802  Sterimol/B3: 5.47868
  Sterimol/B4: 10.4774  Sterimol/L: 12.6981 
 
 Surface and Volume Properties
  Accessible surface: 579.066  Positive charged surface: 363.53  Negative charged surface: 215.535  Volume: 321
  Hydrophobic surface: 396.233  Hydrophilic surface: 182.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.