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ASINEX-ZINC04276405

 MMsINC code: MMs00322461
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(C1CC(=O)N(C1=O)C1CCCCC1)c1ccccc1C(O)=O
InChI:   InChI=1/C17H19NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.33147  SlogP: 2.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130753  Sterimol/B1: 2.39574  Sterimol/B2: 4.05615  Sterimol/B3: 4.40769
  Sterimol/B4: 6.83903  Sterimol/L: 15.1478 
 
 Surface and Volume Properties
  Accessible surface: 545.746  Positive charged surface: 346.819  Negative charged surface: 198.926  Volume: 302.75
  Hydrophobic surface: 389.52  Hydrophilic surface: 156.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00322462
ASINEX-ZINC04276405