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PUBCHEM-ZINC05714870

 MMsINC code: MMs03356456
Type: Neutral
Formula: C10H14O2S
SMILES:   S(O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C10H14O2S/c1-10(2,3)8-4-6-9(7-5-8)13(11)12/h4-7H,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -3.60401  SlogP: 1.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119982  Sterimol/B1: 2.33758  Sterimol/B2: 3.45944  Sterimol/B3: 4.07941
  Sterimol/B4: 4.90248  Sterimol/L: 11.9203 
 
 Surface and Volume Properties
  Accessible surface: 395.552  Positive charged surface: 240.738  Negative charged surface: 154.814  Volume: 191.125
  Hydrophobic surface: 233.196  Hydrophilic surface: 162.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03356457
PUBCHEM-ZINC05714870