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ENAMINE-ZINC03273271

 MMsINC code: MMs01343861
Type: Neutral
Formula: C15H14O5S
SMILES:   S(Oc1ccccc1C(O)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C15H14O5S/c1-10-7-8-11(2)14(9-10)21(18,19)20-13-6-4-3-5-12(13)15(16)17/h3-9H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=85.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.338 g/mol  logS: -4.086  SlogP: 2.76934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175728  Sterimol/B1: 2.50705  Sterimol/B2: 3.0696  Sterimol/B3: 4.75973
  Sterimol/B4: 6.981  Sterimol/L: 12.9863 
 
 Surface and Volume Properties
  Accessible surface: 494.59  Positive charged surface: 258.542  Negative charged surface: 236.049  Volume: 264.875
  Hydrophobic surface: 361.591  Hydrophilic surface: 132.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01343862
ENAMINE-ZINC03273271