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CHEMBRIDGE-ZINC04695148

 MMsINC code: MMs00777471
Type: Neutral
Formula: C13H11NO4S
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H11NO4S/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/b10-7+

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Potential Energy
Epot(MMFF94)=37.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.28128  SlogP: 2.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455803  Sterimol/B1: 2.42257  Sterimol/B2: 2.59353  Sterimol/B3: 3.3591
  Sterimol/B4: 6.75329  Sterimol/L: 14.0051 
 
 Surface and Volume Properties
  Accessible surface: 470.395  Positive charged surface: 246.376  Negative charged surface: 224.019  Volume: 239.875
  Hydrophobic surface: 243.45  Hydrophilic surface: 226.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00777472
CHEMBRIDGE-ZINC04695148