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PUBCHEM-ZINC03630759

 MMsINC code: MMs03027316
Type: Neutral
Formula: C16H20O3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -6.0081  SlogP: 3.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149659  Sterimol/B1: 2.45209  Sterimol/B2: 3.24784  Sterimol/B3: 4.87807
  Sterimol/B4: 6.90333  Sterimol/L: 11.9484 
 
 Surface and Volume Properties
  Accessible surface: 472.658  Positive charged surface: 264.492  Negative charged surface: 199.788  Volume: 274.25
  Hydrophobic surface: 313.231  Hydrophilic surface: 159.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03027317
PUBCHEM-ZINC03630759