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PUBCHEM-ZINC01459052

 MMsINC code: MMs02808204
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H28N2O5S/c1-25-17-11-10-15(13-18(17)26-2)27(23,24)21-12-6-9-16(21)19(22)20-14-7-4-3-5-8-14/h10-11,13-14,16H,3-9,12H2,1-2H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.59529  SlogP: 2.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07829  Sterimol/B1: 2.16555  Sterimol/B2: 2.78012  Sterimol/B3: 5.65101
  Sterimol/B4: 9.21187  Sterimol/L: 17.6981 
 
 Surface and Volume Properties
  Accessible surface: 662.377  Positive charged surface: 504.669  Negative charged surface: 157.708  Volume: 369
  Hydrophobic surface: 575.516  Hydrophilic surface: 86.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.