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ASINEX-ZINC04502535

 MMsINC code: MMs00344294
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(NC(OCC)=O)cc1
InChI:   InChI=1/C14H20N2O5S/c1-2-20-14(17)16-11-5-7-13(8-6-11)22(18,19)15-10-12-4-3-9-21-12/h5-8,12,15H,2-4,9-10H2,1H3,(H,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.524  SlogP: 1.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416204  Sterimol/B1: 2.80234  Sterimol/B2: 2.89546  Sterimol/B3: 4.44127
  Sterimol/B4: 7.03312  Sterimol/L: 18.6313 
 
 Surface and Volume Properties
  Accessible surface: 589.861  Positive charged surface: 397.187  Negative charged surface: 192.674  Volume: 292
  Hydrophobic surface: 413.324  Hydrophilic surface: 176.537
 
 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: no related molecules available.