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CHEMBLOCK-ZINC04196124

 MMsINC code: MMs00546525
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(ccc1C(=O)N1CCCC1C(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C15H17NO4S/c1-15(2,20)8-7-10-5-6-12(21-10)13(17)16-9-3-4-11(16)14(18)19/h5-6,11,20H,3-4,9H2,1-2H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -3.28651  SlogP: 1.55971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396833  Sterimol/B1: 2.93993  Sterimol/B2: 2.97508  Sterimol/B3: 3.87078
  Sterimol/B4: 6.67967  Sterimol/L: 16.963 
 
 Surface and Volume Properties
  Accessible surface: 556.601  Positive charged surface: 330.197  Negative charged surface: 226.404  Volume: 284
  Hydrophobic surface: 355.861  Hydrophilic surface: 200.74
 
 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


MMs00546526
CHEMBLOCK-ZINC04196124