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PUBCHEM-ZINC04566460

 MMsINC code: MMs03135264
Type: Neutral
Formula: C16H10O3S
SMILES:   S(O)(=O)(=O)c1c2c3c(-c4c(-c3ccc2)cccc4)cc1
InChI:   InChI=1/C16H10O3S/c17-20(18,19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.319 g/mol  logS: -6.52009  SlogP: 3.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119063  Sterimol/B1: 2.4666  Sterimol/B2: 3.33389  Sterimol/B3: 4.73249
  Sterimol/B4: 5.21607  Sterimol/L: 14.0705 
 
 Surface and Volume Properties
  Accessible surface: 458.86  Positive charged surface: 186.817  Negative charged surface: 239.249  Volume: 245.25
  Hydrophobic surface: 348.693  Hydrophilic surface: 110.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03135265
PUBCHEM-ZINC04566460