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ASINEX-ZINC03618876

 MMsINC code: MMs00289167
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(CCC(NC(=O)c1cc(oc1C)CC(C)C)C(O)=O)C
InChI:   InChI=1/C15H23NO4S/c1-9(2)7-11-8-12(10(3)20-11)14(17)16-13(15(18)19)5-6-21-4/h8-9,13H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -4.17814  SlogP: 2.72259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171767  Sterimol/B1: 2.06448  Sterimol/B2: 2.47338  Sterimol/B3: 6.70341
  Sterimol/B4: 8.96873  Sterimol/L: 14.7511 
 
 Surface and Volume Properties
  Accessible surface: 599.735  Positive charged surface: 375.337  Negative charged surface: 224.398  Volume: 305.25
  Hydrophobic surface: 399.442  Hydrophilic surface: 200.293
 
 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


MMs00289168
ASINEX-ZINC03618876