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IBS-ZINC02206341

 MMsINC code: MMs01802591
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(\C(=C\c1ccc(O)cc1)\C(O)=O)C1=NC(=O)CCN1
InChI:   InChI=1/C13H12N2O4S/c16-9-3-1-8(2-4-9)7-10(12(18)19)20-13-14-6-5-11(17)15-13/h1-4,7,16H,5-6H2,(H,18,19)(H,14,15,17)/b10-7+

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Potential Energy
Epot(MMFF94)=48.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.29695  SlogP: 1.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835858  Sterimol/B1: 2.86097  Sterimol/B2: 3.63201  Sterimol/B3: 4.0188
  Sterimol/B4: 4.93909  Sterimol/L: 15.5033 
 
 Surface and Volume Properties
  Accessible surface: 497.798  Positive charged surface: 296.354  Negative charged surface: 201.444  Volume: 250.625
  Hydrophobic surface: 253.297  Hydrophilic surface: 244.501
 
 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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Ions/Tautomers related molecules


MMs01802592
IBS-ZINC02206341