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PUBCHEM-ZINC03020819

 MMsINC code: MMs02981148
Type: Neutral
Formula: C18H27FN2O5S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCC(OC)OC)c(F)cc1
InChI:   InChI=1/C18H27FN2O5S/c1-12-7-13(2)11-21(10-12)27(23,24)14-5-6-16(19)15(8-14)18(22)20-9-17(25-3)26-4/h5-6,8,12-13,17H,7,9-11H2,1-4H3,(H,20,22)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.487 g/mol  logS: -3.06325  SlogP: 1.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126156  Sterimol/B1: 3.04862  Sterimol/B2: 3.91958  Sterimol/B3: 5.67528
  Sterimol/B4: 6.79604  Sterimol/L: 15.6383 
 
 Surface and Volume Properties
  Accessible surface: 631.824  Positive charged surface: 449.478  Negative charged surface: 182.346  Volume: 362
  Hydrophobic surface: 499.296  Hydrophilic surface: 132.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.