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PUBCHEM-ZINC05592326

 MMsINC code: MMs03316362
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1cc(nc1-c1ccccc1OCC)CC(O)=O
InChI:   InChI=1/C13H13NO3S/c1-2-17-11-6-4-3-5-10(11)13-14-9(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.50155  SlogP: 2.83587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334481  Sterimol/B1: 2.02395  Sterimol/B2: 2.87557  Sterimol/B3: 3.22886
  Sterimol/B4: 8.3303  Sterimol/L: 14.0668 
 
 Surface and Volume Properties
  Accessible surface: 479.237  Positive charged surface: 295.193  Negative charged surface: 184.044  Volume: 241.125
  Hydrophobic surface: 352.486  Hydrophilic surface: 126.751
 
 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


MMs03316363
PUBCHEM-ZINC05592326