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NCID-ZINC01593172

 MMsINC code: MMs02247504
Type: Neutral
Formula: C14H12O4S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12O4S/c1-10-2-6-12(7-3-10)19(17,18)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -3.79275  SlogP: 2.52602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145415  Sterimol/B1: 2.56748  Sterimol/B2: 2.64556  Sterimol/B3: 5.74883
  Sterimol/B4: 5.84815  Sterimol/L: 14.7752 
 
 Surface and Volume Properties
  Accessible surface: 482.234  Positive charged surface: 231.666  Negative charged surface: 250.568  Volume: 244.625
  Hydrophobic surface: 328.628  Hydrophilic surface: 153.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02247505
NCID-ZINC01593172