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IBS-ZINC00552058

 MMsINC code: MMs01754387
Type: Neutral
Formula: C14H15NO3S
SMILES:   S(CC(O)=O)c1cc(nc2c1cc(OCC)cc2)C
InChI:   InChI=1/C14H15NO3S/c1-3-18-10-4-5-12-11(7-10)13(6-9(2)15-12)19-8-14(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.68164  SlogP: 3.11862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137879  Sterimol/B1: 2.37448  Sterimol/B2: 2.51148  Sterimol/B3: 4.10543
  Sterimol/B4: 7.32955  Sterimol/L: 15.481 
 
 Surface and Volume Properties
  Accessible surface: 513.789  Positive charged surface: 314.156  Negative charged surface: 193.974  Volume: 256.125
  Hydrophobic surface: 338.165  Hydrophilic surface: 175.624
 
 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


MMs01754388
IBS-ZINC00552058