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CHEMDIV-ZINC00188007

 MMsINC code: MMs00836968
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S1C(CO)(CO)C(=O)N=C1Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C13H14N2O4S/c1-8(18)9-3-2-4-10(5-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19)

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Potential Energy
Epot(MMFF94)=58.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -3.17292  SlogP: 0.6539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093067  Sterimol/B1: 2.3974  Sterimol/B2: 3.38502  Sterimol/B3: 4.33333
  Sterimol/B4: 6.98682  Sterimol/L: 13.4446 
 
 Surface and Volume Properties
  Accessible surface: 508.824  Positive charged surface: 304.972  Negative charged surface: 203.852  Volume: 256.125
  Hydrophobic surface: 283.792  Hydrophilic surface: 225.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00836969
CHEMDIV-ZINC00188007