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IBS-ZINC01415191

 MMsINC code: MMs01767658
Type: Tautomer
Formula: C20H14N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1ccccc1
InChI:   InChI=1/C20H14N2O3S/c23-17(14-9-5-2-6-10-14)15-16(13-7-3-1-4-8-13)22(19(25)18(15)24)20-21-11-12-26-20/h1-12,16,24H/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -5.15783  SlogP: 4.0215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2446  Sterimol/B1: 2.52306  Sterimol/B2: 4.56801  Sterimol/B3: 4.63349
  Sterimol/B4: 8.2604  Sterimol/L: 14.7366 
 
 Surface and Volume Properties
  Accessible surface: 580.884  Positive charged surface: 305.411  Negative charged surface: 275.473  Volume: 327.125
  Hydrophobic surface: 461.002  Hydrophilic surface: 119.882
 
 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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Parent related molecule:


MMs01767657
IBS-ZINC01415191