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OTAVA-ZINC02831165

 MMsINC code: MMs02580100
Type: Neutral
Formula: C13H11NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H11NO4S/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/b10-7-

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Potential Energy
Epot(MMFF94)=45.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.28128  SlogP: 2.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022525  Sterimol/B1: 2.26615  Sterimol/B2: 3.56132  Sterimol/B3: 4.17341
  Sterimol/B4: 4.46698  Sterimol/L: 15.9392 
 
 Surface and Volume Properties
  Accessible surface: 474.216  Positive charged surface: 247.563  Negative charged surface: 226.653  Volume: 239.875
  Hydrophobic surface: 249.249  Hydrophilic surface: 224.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02580101
OTAVA-ZINC02831165