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PUBCHEM-ZINC00155934

 MMsINC code: MMs02635900
Type: Neutral
Formula: C9H10O2S
SMILES:   S(C)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -2.43715  SlogP: 2.03557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679017  Sterimol/B1: 2.77368  Sterimol/B2: 3.08998  Sterimol/B3: 3.1567
  Sterimol/B4: 4.80571  Sterimol/L: 12.9433 
 
 Surface and Volume Properties
  Accessible surface: 375.504  Positive charged surface: 207.093  Negative charged surface: 168.412  Volume: 171.375
  Hydrophobic surface: 238.637  Hydrophilic surface: 136.867
 
 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


MMs02635901
PUBCHEM-ZINC00155934