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PUBCHEM-ZINC02027005

 MMsINC code: MMs02857846
Type: Neutral
Formula: C10H12O3S
SMILES:   s1cccc1C(=O)CCCCC(O)=O
InChI:   InChI=1/C10H12O3S/c11-8(9-5-3-7-14-9)4-1-2-6-10(12)13/h3,5,7H,1-2,4,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.65968  SlogP: 2.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182231  Sterimol/B1: 2.37423  Sterimol/B2: 2.37665  Sterimol/B3: 3.54825
  Sterimol/B4: 3.84233  Sterimol/L: 15.5294 
 
 Surface and Volume Properties
  Accessible surface: 426.071  Positive charged surface: 233.443  Negative charged surface: 192.628  Volume: 197.625
  Hydrophobic surface: 294.476  Hydrophilic surface: 131.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02857847
PUBCHEM-ZINC02027005