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PUBCHEM-ZINC02953878

 MMsINC code: MMs02966055
Type: Neutral
Formula: C10H14O4S
SMILES:   S(O)(=O)(=O)c1ccc(OCCC)cc1C
InChI:   InChI=1/C10H14O4S/c1-3-6-14-9-4-5-10(8(2)7-9)15(11,12)13/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -2.17478  SlogP: 1.46482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278137  Sterimol/B1: 2.45296  Sterimol/B2: 3.32355  Sterimol/B3: 3.88467
  Sterimol/B4: 4.50238  Sterimol/L: 14.6032 
 
 Surface and Volume Properties
  Accessible surface: 438.286  Positive charged surface: 255.05  Negative charged surface: 183.236  Volume: 203.375
  Hydrophobic surface: 301.632  Hydrophilic surface: 136.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02966056
PUBCHEM-ZINC02953878