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ASINEX-ZINC04302593

 MMsINC code: MMs00323548
Type: Neutral
Formula: C17H25NO3S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C17H25NO3S/c19-22(20,18-13-16-7-4-12-21-16)17-10-8-15(9-11-17)14-5-2-1-3-6-14/h8-11,14,16,18H,1-7,12-13H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=31.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -4.86586  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720594  Sterimol/B1: 2.43171  Sterimol/B2: 4.20446  Sterimol/B3: 4.86659
  Sterimol/B4: 6.21994  Sterimol/L: 16.1635 
 
 Surface and Volume Properties
  Accessible surface: 578.384  Positive charged surface: 407.596  Negative charged surface: 170.788  Volume: 313.875
  Hydrophobic surface: 488.068  Hydrophilic surface: 90.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.