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PUBCHEM-ZINC05592755

 MMsINC code: MMs03316959
Type: Ionized
Formula: C18H22NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1c(cccc1C)C(C)(C)C)C
InChI:   InChI=1/C18H23NO3S/c1-11-7-6-8-13(18(3,4)5)15(11)22-10-9-14-19-12(2)16(23-14)17(20)21/h6-8H,9-10H2,1-5H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -4.52884  SlogP: 3.04241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132415  Sterimol/B1: 2.41571  Sterimol/B2: 3.45653  Sterimol/B3: 4.44422
  Sterimol/B4: 8.23929  Sterimol/L: 15.3332 
 
 Surface and Volume Properties
  Accessible surface: 579.598  Positive charged surface: 339.206  Negative charged surface: 240.391  Volume: 325
  Hydrophobic surface: 444.783  Hydrophilic surface: 134.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03316958
PUBCHEM-ZINC05592755