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PUBCHEM-ZINC05592404

 MMsINC code: MMs03316510
Type: Ionized
Formula: C17H20NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OCC)c(OCCCC)cc1
InChI:   InChI=1/C17H21NO4S/c1-4-6-9-22-13-8-7-12(10-14(13)21-5-2)16-18-11(3)15(23-16)17(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -5.1085  SlogP: 3.05962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145537  Sterimol/B1: 2.52696  Sterimol/B2: 2.69929  Sterimol/B3: 3.4895
  Sterimol/B4: 8.48264  Sterimol/L: 19.0006 
 
 Surface and Volume Properties
  Accessible surface: 622.573  Positive charged surface: 402.443  Negative charged surface: 220.13  Volume: 318.875
  Hydrophobic surface: 475.429  Hydrophilic surface: 147.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03316509
PUBCHEM-ZINC05592404