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OTAVA-ZINC05031821

 MMsINC code: MMs02588104
Type: Neutral
Formula: C11H11NO5S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C11H11NO5S/c1-2-17-11(16)7-5-6-18-10(7)12-8(13)3-4-9(14)15/h3-6H,2H2,1H3,(H,12,13)(H,14,15)/b4-3-

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Potential Energy
Epot(MMFF94)=52.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.76258  SlogP: 1.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163714  Sterimol/B1: 2.64647  Sterimol/B2: 2.66904  Sterimol/B3: 3.07923
  Sterimol/B4: 6.65224  Sterimol/L: 15.9402 
 
 Surface and Volume Properties
  Accessible surface: 485.658  Positive charged surface: 273.272  Negative charged surface: 212.385  Volume: 228.625
  Hydrophobic surface: 314.122  Hydrophilic surface: 171.536
 
 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: no related molecules available.