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PUBCHEM-ZINC04725224

 MMsINC code: MMs03163503
Type: Neutral
Formula: C11H12O3S
SMILES:   S(C(CC(O)=O)c1ccccc1)C(=O)C
InChI:   InChI=1/C11H12O3S/c1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -2.62275  SlogP: 2.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218652  Sterimol/B1: 2.16208  Sterimol/B2: 3.33864  Sterimol/B3: 4.08614
  Sterimol/B4: 7.92989  Sterimol/L: 12.0682 
 
 Surface and Volume Properties
  Accessible surface: 425.037  Positive charged surface: 241.907  Negative charged surface: 183.129  Volume: 207.625
  Hydrophobic surface: 290.004  Hydrophilic surface: 135.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03163504
PUBCHEM-ZINC04725224