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PUBCHEM-ZINC05592375

 MMsINC code: MMs03316455
Type: Ionized
Formula: C13H12NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(OCC)cc1
InChI:   InChI=1/C13H13NO3S/c1-3-17-10-6-4-9(5-7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -4.01392  SlogP: 1.88072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923983  Sterimol/B1: 2.39267  Sterimol/B2: 2.39401  Sterimol/B3: 3.98754
  Sterimol/B4: 4.55643  Sterimol/L: 16.5667 
 
 Surface and Volume Properties
  Accessible surface: 488.794  Positive charged surface: 271.943  Negative charged surface: 216.852  Volume: 239.75
  Hydrophobic surface: 361.084  Hydrophilic surface: 127.71
 
 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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Parent related molecule:


MMs03316454
PUBCHEM-ZINC05592375