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ASINEX-ZINC03671949

 MMsINC code: MMs00289787
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(CCC(NC(=O)c1cc(oc1C)C(C)(C)C)C(O)=O)C
InChI:   InChI=1/C15H23NO4S/c1-9-10(8-12(20-9)15(2,3)4)13(17)16-11(14(18)19)6-7-21-5/h8,11H,6-7H2,1-5H3,(H,16,17)(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -3.55124  SlogP: 2.82162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149654  Sterimol/B1: 2.12746  Sterimol/B2: 2.48167  Sterimol/B3: 6.05634
  Sterimol/B4: 8.89876  Sterimol/L: 14.2404 
 
 Surface and Volume Properties
  Accessible surface: 593.176  Positive charged surface: 365.059  Negative charged surface: 228.117  Volume: 308
  Hydrophobic surface: 387.455  Hydrophilic surface: 205.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00289788
ASINEX-ZINC03671949