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AURORAFEINCHEMIE-ZINC06666584

 MMsINC code: MMs00478960
Type: Neutral
Formula: C12H11NO4S
SMILES:   S(CC(O)=O)C=1C(=O)N(c2c(cccc2)C=1O)C
InChI:   InChI=1/C12H11NO4S/c1-13-8-5-3-2-4-7(8)10(16)11(12(13)17)18-6-9(14)15/h2-5,16H,6H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -2.83655  SlogP: 1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398878  Sterimol/B1: 2.07653  Sterimol/B2: 3.05917  Sterimol/B3: 3.06053
  Sterimol/B4: 7.26423  Sterimol/L: 14.5703 
 
 Surface and Volume Properties
  Accessible surface: 444.733  Positive charged surface: 269.685  Negative charged surface: 175.048  Volume: 227
  Hydrophobic surface: 259.444  Hydrophilic surface: 185.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00478961
AURORAFEINCHEMIE-ZINC06666584