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PUBCHEM-ZINC05592377

 MMsINC code: MMs03316457
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OCC)ccc1
InChI:   InChI=1/C13H13NO3S/c1-3-17-10-6-4-5-9(7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.75347  SlogP: 3.21542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00942898  Sterimol/B1: 2.3761  Sterimol/B2: 2.51308  Sterimol/B3: 3.41014
  Sterimol/B4: 6.44865  Sterimol/L: 15.8242 
 
 Surface and Volume Properties
  Accessible surface: 495.098  Positive charged surface: 292.546  Negative charged surface: 202.552  Volume: 240.25
  Hydrophobic surface: 357.795  Hydrophilic surface: 137.303
 
 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


MMs03316458
PUBCHEM-ZINC05592377