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PUBCHEM-ZINC06884162

 MMsINC code: MMs03888420
Type: Neutral
Formula: C10H12O2S
SMILES:   S(C(C)C)c1ccccc1C(O)=O
InChI:   InChI=1/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -3.0301  SlogP: 2.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735039  Sterimol/B1: 2.25243  Sterimol/B2: 4.08874  Sterimol/B3: 4.15535
  Sterimol/B4: 5.20026  Sterimol/L: 11.2177 
 
 Surface and Volume Properties
  Accessible surface: 389.035  Positive charged surface: 231.711  Negative charged surface: 157.324  Volume: 187.625
  Hydrophobic surface: 242.882  Hydrophilic surface: 146.153
 
 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


MMs03888421
PUBCHEM-ZINC06884162