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IFLAB-ZINC00046753

 MMsINC code: MMs01972291
Type: Neutral
Formula: C12H13NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C12H13NO5S/c1-6-7(2)19-11(10(6)12(17)18-3)13-8(14)4-5-9(15)16/h4-5H,1-3H3,(H,13,14)(H,15,16)/b5-4+

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Potential Energy
Epot(MMFF94)=43.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -2.90923  SlogP: 1.73084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214885  Sterimol/B1: 3.05088  Sterimol/B2: 3.05945  Sterimol/B3: 5.29107
  Sterimol/B4: 6.10096  Sterimol/L: 15.2884 
 
 Surface and Volume Properties
  Accessible surface: 512.759  Positive charged surface: 289.496  Negative charged surface: 223.263  Volume: 246.5
  Hydrophobic surface: 334.656  Hydrophilic surface: 178.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01972292
IFLAB-ZINC00046753