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PUBCHEM-ZINC05546224

 MMsINC code: MMs03303572
Type: Neutral
Formula: C10H12O2S
SMILES:   SC(Cc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.87813  SlogP: 1.92049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692648  Sterimol/B1: 2.38594  Sterimol/B2: 3.08135  Sterimol/B3: 3.42935
  Sterimol/B4: 5.9707  Sterimol/L: 11.9715 
 
 Surface and Volume Properties
  Accessible surface: 398.01  Positive charged surface: 214.982  Negative charged surface: 183.028  Volume: 188.625
  Hydrophobic surface: 263.523  Hydrophilic surface: 134.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03303573
PUBCHEM-ZINC05546224