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CHEMBRIDGE-ZINC05016017

 MMsINC code: MMs00827064
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(C1CC(=O)N(CC=C)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C14H13NO4S/c1-2-7-15-12(16)8-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h2-6,11H,1,7-8H2,(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.35656  SlogP: 1.7904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094158  Sterimol/B1: 2.54501  Sterimol/B2: 2.77248  Sterimol/B3: 4.19972
  Sterimol/B4: 6.79847  Sterimol/L: 13.5549 
 
 Surface and Volume Properties
  Accessible surface: 492.498  Positive charged surface: 278.188  Negative charged surface: 214.31  Volume: 256.625
  Hydrophobic surface: 270.954  Hydrophilic surface: 221.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00827065
CHEMBRIDGE-ZINC05016017