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PUBCHEM-ZINC04797120

 MMsINC code: MMs03172819
Type: Neutral
Formula: C16H18O2S
SMILES:   S(O)(=O)c1c(cc(cc1C)C)Cc1cc(ccc1)C
InChI:   InChI=1/C16H18O2S/c1-11-5-4-6-14(8-11)10-15-9-12(2)7-13(3)16(15)19(17)18/h4-9H,10H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=91.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.384 g/mol  logS: -4.49567  SlogP: 3.21753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134744  Sterimol/B1: 2.47898  Sterimol/B2: 4.10898  Sterimol/B3: 4.60343
  Sterimol/B4: 5.97431  Sterimol/L: 12.8774 
 
 Surface and Volume Properties
  Accessible surface: 492.277  Positive charged surface: 292.192  Negative charged surface: 200.085  Volume: 268.25
  Hydrophobic surface: 423.426  Hydrophilic surface: 68.851
 
 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


MMs03172820
PUBCHEM-ZINC04797120