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PUBCHEM-ZINC06380764

 MMsINC code: MMs03694737
Type: Neutral
Formula: C17H22N2O3S
SMILES:   S(C=1N(OCCC)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2O3S/c1-5-7-22-19-16(14(6-2)15(20)18-17(19)21)23-13-9-11(3)8-12(4)10-13/h8-10H,5-7H2,1-4H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -5.74111  SlogP: 3.91054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33291  Sterimol/B1: 2.35674  Sterimol/B2: 3.49708  Sterimol/B3: 5.50865
  Sterimol/B4: 10.9115  Sterimol/L: 12.6791 
 
 Surface and Volume Properties
  Accessible surface: 580.751  Positive charged surface: 360.593  Negative charged surface: 220.158  Volume: 322.625
  Hydrophobic surface: 409.188  Hydrophilic surface: 171.563
 
 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.