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MAYBRIDGE-ZINC04300831

 MMsINC code: MMs02164080
Type: Neutral
Formula: C14H16O4S
SMILES:   S(\C(=C/C(O)=O)\C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+

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Potential Energy
Epot(MMFF94)=74.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.344 g/mol  logS: -4.98891  SlogP: 3.1293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112852  Sterimol/B1: 2.42878  Sterimol/B2: 3.92055  Sterimol/B3: 4.83736
  Sterimol/B4: 5.35547  Sterimol/L: 14.4145 
 
 Surface and Volume Properties
  Accessible surface: 495.573  Positive charged surface: 282.374  Negative charged surface: 213.199  Volume: 260.25
  Hydrophobic surface: 235.761  Hydrophilic surface: 259.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02164081
MAYBRIDGE-ZINC04300831