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ENAMINE-ZINC01458131

 MMsINC code: MMs01240477
Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(NOC(=O)C)cc1
InChI:   InChI=1/C14H18N2O6S/c1-10(17)22-15-12-4-6-13(7-5-12)23(20,21)16-8-2-3-11(9-16)14(18)19/h4-7,11,15H,2-3,8-9H2,1H3,(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -1.74548  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144299  Sterimol/B1: 3.16348  Sterimol/B2: 4.99679  Sterimol/B3: 5.4404
  Sterimol/B4: 5.86458  Sterimol/L: 15.3668 
 
 Surface and Volume Properties
  Accessible surface: 553.758  Positive charged surface: 329.157  Negative charged surface: 224.601  Volume: 292.5
  Hydrophobic surface: 341.374  Hydrophilic surface: 212.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01240478
ENAMINE-ZINC01458131