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PUBCHEM-ZINC02876172

 MMsINC code: MMs02950569
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C17H26N2O5S/c1-12(2)19-25(21,22)15-6-7-16(13(3)9-15)24-11-17(20)18-10-14-5-4-8-23-14/h6-7,9,12,14,19H,4-5,8,10-11H2,1-3H3,(H,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -2.95572  SlogP: 1.35572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438102  Sterimol/B1: 2.19861  Sterimol/B2: 3.08532  Sterimol/B3: 4.95523
  Sterimol/B4: 8.26223  Sterimol/L: 19.8016 
 
 Surface and Volume Properties
  Accessible surface: 657.727  Positive charged surface: 448.907  Negative charged surface: 208.821  Volume: 344.875
  Hydrophobic surface: 475.73  Hydrophilic surface: 181.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.