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APOLLO-ZINC04276931

 MMsINC code: MMs00057442
Type: Neutral
Formula: C10H8O5S
SMILES:   S(\C(=C/C(O)=O)\C(O)=O)c1ccc(O)cc1
InChI:   InChI=1/C10H8O5S/c11-6-1-3-7(4-2-6)16-8(10(14)15)5-9(12)13/h1-5,11H,(H,12,13)(H,14,15)/b8-5+

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Potential Energy
Epot(MMFF94)=52.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.235 g/mol  logS: -2.60738  SlogP: 1.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130388  Sterimol/B1: 2.47709  Sterimol/B2: 4.39678  Sterimol/B3: 4.65317
  Sterimol/B4: 4.74307  Sterimol/L: 12.562 
 
 Surface and Volume Properties
  Accessible surface: 416.398  Positive charged surface: 217.864  Negative charged surface: 198.533  Volume: 198.125
  Hydrophobic surface: 159.122  Hydrophilic surface: 257.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00057443
APOLLO-ZINC04276931