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PUBCHEM-ZINC03630759

 MMsINC code: MMs03027317
Type: Ionized
Formula: C16H19O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cc(C(C)C)c1C(C)C)cccc2
InChI:   InChI=1/C16H20O3S/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4/h5-11H,1-4H3,(H,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -6.07962  SlogP: 3.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165776  Sterimol/B1: 2.33385  Sterimol/B2: 2.81686  Sterimol/B3: 4.85805
  Sterimol/B4: 7.75726  Sterimol/L: 11.7012 
 
 Surface and Volume Properties
  Accessible surface: 485.223  Positive charged surface: 258.521  Negative charged surface: 216.596  Volume: 279.125
  Hydrophobic surface: 336.867  Hydrophilic surface: 148.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03027316
PUBCHEM-ZINC03630759