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PUBCHEM-ZINC05761659

 MMsINC code: MMs03374967
Type: Neutral
Formula: C16H20O3S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -6.32155  SlogP: 3.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127937  Sterimol/B1: 2.3791  Sterimol/B2: 4.86643  Sterimol/B3: 5.26706
  Sterimol/B4: 6.60014  Sterimol/L: 11.8737 
 
 Surface and Volume Properties
  Accessible surface: 515.17  Positive charged surface: 287.806  Negative charged surface: 217.346  Volume: 279.75
  Hydrophobic surface: 322.555  Hydrophilic surface: 192.615
 
 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


MMs03374968
PUBCHEM-ZINC05761659