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NCID-ZINC00402043

 MMsINC code: MMs02216532
Type: Neutral
Formula: C12H14O5S
SMILES:   S=C(Cc1cc(OC)c(OC)c(OC)c1)C(O)=O
InChI:   InChI=1/C12H14O5S/c1-15-8-4-7(6-10(18)12(13)14)5-9(16-2)11(8)17-3/h4-5H,6H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.305 g/mol  logS: -3.15152  SlogP: 1.70937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708385  Sterimol/B1: 2.35085  Sterimol/B2: 3.19582  Sterimol/B3: 3.89532
  Sterimol/B4: 9.50814  Sterimol/L: 14.3092 
 
 Surface and Volume Properties
  Accessible surface: 482.956  Positive charged surface: 356.918  Negative charged surface: 126.037  Volume: 242.875
  Hydrophobic surface: 316.429  Hydrophilic surface: 166.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02216533
NCID-ZINC00402043