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CHEMBRIDGE-ZINC02087514

 MMsINC code: MMs00702103
Type: Tautomer
Formula: C13H14N2O6S
SMILES:   s1c(C(=O)N)c(C)c(C(OCC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C13H14N2O6S/c1-3-21-13(20)9-6(2)10(11(14)19)22-12(9)15-7(16)4-5-8(17)18/h4-5H,3H2,1-2H3,(H2,14,19)(H,15,16)(H,17,18)/b5-4-

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Potential Energy
Epot(MMFF94)=70.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.329 g/mol  logS: -3.32809  SlogP: 0.91142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671637  Sterimol/B1: 2.12203  Sterimol/B2: 2.37335  Sterimol/B3: 4.84932
  Sterimol/B4: 10.6862  Sterimol/L: 13.7628 
 
 Surface and Volume Properties
  Accessible surface: 551.789  Positive charged surface: 320.442  Negative charged surface: 231.347  Volume: 274.125
  Hydrophobic surface: 283.856  Hydrophilic surface: 267.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00702102
CHEMBRIDGE-ZINC02087514