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PUBCHEM-ZINC05761659

 MMsINC code: MMs03374968
Type: Ionized
Formula: C16H19O3S-
SMILES:   S(=O)(=O)([O-])c1c2c(cc(cc2)C(C)C)c(cc1)C(C)C
InChI:   InChI=1/C16H20O3S/c1-10(2)12-5-6-14-15(9-12)13(11(3)4)7-8-16(14)20(17,18)19/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)=62.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -6.39307  SlogP: 3.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120202  Sterimol/B1: 2.39763  Sterimol/B2: 4.54751  Sterimol/B3: 4.89805
  Sterimol/B4: 6.95989  Sterimol/L: 12.0328 
 
 Surface and Volume Properties
  Accessible surface: 510.368  Positive charged surface: 275.349  Negative charged surface: 226.886  Volume: 280.625
  Hydrophobic surface: 333.411  Hydrophilic surface: 176.957
 
 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:


MMs03374967
PUBCHEM-ZINC05761659