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ASINEX-ZINC04487281

 MMsINC code: MMs00340904
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCC(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H22N2O4S/c1-12-3-4-14(11-13(12)2)22(20,21)17-9-7-16(8-10-17)6-5-15(18)19/h3-4,11H,5-10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=54.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.17077  SlogP: 1.08444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696613  Sterimol/B1: 2.26153  Sterimol/B2: 3.20037  Sterimol/B3: 5.05852
  Sterimol/B4: 5.73197  Sterimol/L: 17.9026 
 
 Surface and Volume Properties
  Accessible surface: 563.985  Positive charged surface: 365.166  Negative charged surface: 198.819  Volume: 302.125
  Hydrophobic surface: 409.585  Hydrophilic surface: 154.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.