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ASINEX-ZINC00255588

 MMsINC code: MMs00100588
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)CO)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O4S/c1-11(18)15-13-4-6-14(7-5-13)21(19,20)16-8-2-3-12(9-16)10-17/h4-7,12,17H,2-3,8-10H2,1H3,(H,15,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -1.93406  SlogP: 1.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057308  Sterimol/B1: 2.73445  Sterimol/B2: 3.41211  Sterimol/B3: 4.96736
  Sterimol/B4: 5.04192  Sterimol/L: 16.638 
 
 Surface and Volume Properties
  Accessible surface: 536.138  Positive charged surface: 355.472  Negative charged surface: 180.666  Volume: 282.375
  Hydrophobic surface: 382.945  Hydrophilic surface: 153.193
 
 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.