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ENAMINE-ZINC03440368

 MMsINC code: MMs01443664
Type: Ionized
Formula: C13H15N2O4S-
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)/p-1/t8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=41.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.52949  SlogP: -0.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144879  Sterimol/B1: 2.68745  Sterimol/B2: 3.12919  Sterimol/B3: 4.99129
  Sterimol/B4: 6.91504  Sterimol/L: 13.2318 
 
 Surface and Volume Properties
  Accessible surface: 491.721  Positive charged surface: 239.56  Negative charged surface: 252.162  Volume: 257.625
  Hydrophobic surface: 283.675  Hydrophilic surface: 208.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01443663
ENAMINE-ZINC03440368