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NCID-ZINC04900359

 MMsINC code: MMs02414905
Type: Neutral
Formula: C18H10O6S
SMILES:   S(O)(=O)(=O)c1c2c(C(=O)c3c(cccc3)C2=O)c(O)c2c1cccc2
InChI:   InChI=1/C18H10O6S/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)25(22,23)24/h1-8,20H,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.338 g/mol  logS: -5.451  SlogP: 2.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122734  Sterimol/B1: 2.82254  Sterimol/B2: 3.09957  Sterimol/B3: 3.73537
  Sterimol/B4: 6.81181  Sterimol/L: 14.6978 
 
 Surface and Volume Properties
  Accessible surface: 483.806  Positive charged surface: 235.172  Negative charged surface: 240.542  Volume: 282.125
  Hydrophobic surface: 306.434  Hydrophilic surface: 177.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02414906
NCID-ZINC04900359