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ENAMINE-ZINC02626438

 MMsINC code: MMs01259110
Type: Neutral
Formula: C15H19NO4S
SMILES:   S(CCC(NC(=O)\C=C\c1ccc(OC)cc1)C(O)=O)C
InChI:   InChI=1/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-5+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.2767  SlogP: 2.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060245  Sterimol/B1: 2.42927  Sterimol/B2: 4.46457  Sterimol/B3: 4.77107
  Sterimol/B4: 6.86584  Sterimol/L: 16.9322 
 
 Surface and Volume Properties
  Accessible surface: 593.81  Positive charged surface: 355.519  Negative charged surface: 238.291  Volume: 294.375
  Hydrophobic surface: 419.339  Hydrophilic surface: 174.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01259111
ENAMINE-ZINC02626438