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PUBCHEM-ZINC06856992

 MMsINC code: MMs03877278
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(C(C[N+](=O)[O-])c1ccc(OC)cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C14H18N2O6S/c1-9(17)15-12(14(18)19)8-23-13(7-16(20)21)10-3-5-11(22-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -3.33718  SlogP: 1.431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869707  Sterimol/B1: 2.22026  Sterimol/B2: 3.60031  Sterimol/B3: 3.85668
  Sterimol/B4: 9.01454  Sterimol/L: 16.0056 
 
 Surface and Volume Properties
  Accessible surface: 567.385  Positive charged surface: 336.303  Negative charged surface: 231.082  Volume: 297
  Hydrophobic surface: 352.847  Hydrophilic surface: 214.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03877279
PUBCHEM-ZINC06856992