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CHEMBRIDGE-ZINC04180863

 MMsINC code: MMs00764982
Type: Neutral
Formula: C14H12O4S
SMILES:   S(C(C(O)=O)C)c1c2c(cccc2C(O)=O)ccc1
InChI:   InChI=1/C14H12O4S/c1-8(13(15)16)19-11-7-3-5-9-4-2-6-10(12(9)11)14(17)18/h2-8H,1H3,(H,15,16)(H,17,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -4.57661  SlogP: 3.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748386  Sterimol/B1: 2.48219  Sterimol/B2: 3.8189  Sterimol/B3: 4.33482
  Sterimol/B4: 6.19543  Sterimol/L: 12.9625 
 
 Surface and Volume Properties
  Accessible surface: 454.467  Positive charged surface: 241.607  Negative charged surface: 203.054  Volume: 242.25
  Hydrophobic surface: 275.237  Hydrophilic surface: 179.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00764983
CHEMBRIDGE-ZINC04180863