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PUBCHEM-ZINC02583544

 MMsINC code: MMs02904410
Type: Neutral
Formula: C11H14O2S
SMILES:   Sc1ccc(cc1)CC(C(O)=O)(C)C
InChI:   InChI=1/C11H14O2S/c1-11(2,10(12)13)7-8-3-5-9(14)6-4-8/h3-6,14H,7H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.71919  SlogP: 2.62857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123562  Sterimol/B1: 2.33608  Sterimol/B2: 2.37381  Sterimol/B3: 4.28706
  Sterimol/B4: 4.87542  Sterimol/L: 13.4775 
 
 Surface and Volume Properties
  Accessible surface: 407.561  Positive charged surface: 224.669  Negative charged surface: 182.892  Volume: 204.125
  Hydrophobic surface: 239.437  Hydrophilic surface: 168.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02904411
PUBCHEM-ZINC02583544