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ASINEX-ZINC02567314

 MMsINC code: MMs00274992
Type: Neutral
Formula: C14H12O4S
SMILES:   S(OC1=CC=CC=CC1=O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -4.19547  SlogP: 2.27932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173165  Sterimol/B1: 2.73212  Sterimol/B2: 3.19721  Sterimol/B3: 4.87069
  Sterimol/B4: 6.70383  Sterimol/L: 12.8984 
 
 Surface and Volume Properties
  Accessible surface: 459.269  Positive charged surface: 214.833  Negative charged surface: 244.436  Volume: 238.375
  Hydrophobic surface: 345.197  Hydrophilic surface: 114.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.