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NCID-ZINC04984502

 MMsINC code: MMs02424360
Type: Neutral
Formula: C16H20OS
SMILES:   S1(=O)(=[CH]C(=CC(=C1)c1ccccc1)C(C)(C)C)C
InChI:   InChI=1/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.401 g/mol  logS: -3.96968  SlogP: 4.08959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157832  Sterimol/B1: 2.32112  Sterimol/B2: 3.51688  Sterimol/B3: 3.82034
  Sterimol/B4: 8.39859  Sterimol/L: 12.9661 
 
 Surface and Volume Properties
  Accessible surface: 505.504  Positive charged surface: 295.472  Negative charged surface: 210.032  Volume: 269.125
  Hydrophobic surface: 392.179  Hydrophilic surface: 113.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.