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PUBCHEM-ZINC06050003

MMsINC code: MMs03514634

Type: Ionized
Formula: C15H16NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(C(C)C)c(OC)cc1
InChI:   InChI=1/C15H17NO3S/c1-9(2)11-6-10(4-5-13(11)19-3)12-8-20-14(16-12)7-15(17)18/h4-6,8-9H,7H2,1-3H3,(H,17,18)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -4.01412  SlogP: 2.23447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719017  Sterimol/B1: 2.3701  Sterimol/B2: 2.55385  Sterimol/B3: 4.92538
  Sterimol/B4: 7.43941  Sterimol/L: 14.8637 
 
 Surface and Volume Properties
  Accessible surface: 539.981  Positive charged surface: 322.24  Negative charged surface: 217.741  Volume: 275.375
  Hydrophobic surface: 405.853  Hydrophilic surface: 134.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03514633
PUBCHEM-ZINC06050003