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PUBCHEM-ZINC06521933

 MMsINC code: MMs03780328
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S(C=1N(OCCCO)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2O4S/c1-11(2)15-16(22)19-18(23)20(24-7-5-6-21)17(15)25-14-9-12(3)8-13(4)10-14/h8-11,21H,5-7H2,1-4H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -5.72658  SlogP: 3.12894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293288  Sterimol/B1: 2.15249  Sterimol/B2: 3.13459  Sterimol/B3: 6.82039
  Sterimol/B4: 9.12711  Sterimol/L: 13.0933 
 
 Surface and Volume Properties
  Accessible surface: 617.725  Positive charged surface: 406.678  Negative charged surface: 211.047  Volume: 345.375
  Hydrophobic surface: 407.639  Hydrophilic surface: 210.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.