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PUBCHEM-ZINC01063471

 MMsINC code: MMs02762960
Type: Neutral
Formula: C17H24N2O5S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C17H24N2O5S/c1-11(2)19-25(23,24)13-9-7-12(8-10-13)18-16(20)14-5-3-4-6-15(14)17(21)22/h7-11,14-15,19H,3-6H2,1-2H3,(H,18,20)(H,21,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -3.17099  SlogP: 2.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05266  Sterimol/B1: 3.38971  Sterimol/B2: 4.04068  Sterimol/B3: 4.26407
  Sterimol/B4: 5.65285  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 612.547  Positive charged surface: 390.18  Negative charged surface: 222.367  Volume: 331.25
  Hydrophobic surface: 392.893  Hydrophilic surface: 219.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02762961
PUBCHEM-ZINC01063471