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NCID-ZINC01595578

 MMsINC code: MMs02249855
Type: Neutral
Formula: C15H16O3S
SMILES:   S(O)(=O)(=O)c1c(cc(cc1C)C)Cc1ccccc1
InChI:   InChI=1/C15H16O3S/c1-11-8-12(2)15(19(16,17)18)14(9-11)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=86.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.87227  SlogP: 2.57521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15871  Sterimol/B1: 2.32251  Sterimol/B2: 3.21565  Sterimol/B3: 3.93178
  Sterimol/B4: 8.46425  Sterimol/L: 11.6977 
 
 Surface and Volume Properties
  Accessible surface: 466.191  Positive charged surface: 261.51  Negative charged surface: 204.68  Volume: 254.25
  Hydrophobic surface: 386.895  Hydrophilic surface: 79.296
 
 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


MMs02249856
NCID-ZINC01595578