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ASINEX-ZINC03129456

 MMsINC code: MMs00286479
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S(CC(N)C(O)=O)C1CC(=O)N(C1=O)c1ccccc1
InChI:   InChI=1/C13H14N2O4S/c14-9(13(18)19)7-20-10-6-11(16)15(12(10)17)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,18,19)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=71.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.57813  SlogP: 0.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111934  Sterimol/B1: 2.39683  Sterimol/B2: 3.6398  Sterimol/B3: 3.7603
  Sterimol/B4: 6.89775  Sterimol/L: 14.8411 
 
 Surface and Volume Properties
  Accessible surface: 514.648  Positive charged surface: 291.719  Negative charged surface: 222.929  Volume: 257.5
  Hydrophobic surface: 281.214  Hydrophilic surface: 233.434
 
 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: no related molecules available.