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ENAMINE-ZINC03440368

 MMsINC code: MMs01443663
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S1(=O)(=O)N=C(NC(C(CC)C)C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=45.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.26904  SlogP: 1.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146514  Sterimol/B1: 2.6194  Sterimol/B2: 3.2511  Sterimol/B3: 5.01769
  Sterimol/B4: 6.92512  Sterimol/L: 13.3083 
 
 Surface and Volume Properties
  Accessible surface: 501.32  Positive charged surface: 256.311  Negative charged surface: 245.009  Volume: 259
  Hydrophobic surface: 286.766  Hydrophilic surface: 214.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01443664
ENAMINE-ZINC03440368