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ENAMINE-ZINC01458127

MMsINC code: MMs01240473

Type: Neutral
Formula: C14H18N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1C(O)=O)c1ccc(NOC(=O)C)cc1
InChI:   InChI=1/C14H18N2O6S/c1-10(17)22-15-11-5-7-12(8-6-11)23(20,21)16-9-3-2-4-13(16)14(18)19/h5-8,13,15H,2-4,9H2,1H3,(H,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=92.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -2.19077  SlogP: 1.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145902  Sterimol/B1: 3.59657  Sterimol/B2: 4.34779  Sterimol/B3: 5.10987
  Sterimol/B4: 5.71533  Sterimol/L: 15.0405 
 
 Surface and Volume Properties
  Accessible surface: 533.429  Positive charged surface: 329.576  Negative charged surface: 203.853  Volume: 286.375
  Hydrophobic surface: 358.03  Hydrophilic surface: 175.399
 
 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


MMs01240474
ENAMINE-ZINC01458127