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ASINEX-ZINC01318009

 MMsINC code: MMs00234450
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S1C(Nc2cc(ccc2)C(O)=O)C(=O)N(c2ccc(cc2)C)C1=O
InChI:   InChI=1/C17H14N2O4S/c1-10-5-7-13(8-6-10)19-15(20)14(24-17(19)23)18-12-4-2-3-11(9-12)16(21)22/h2-9,14,18H,1H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.97982  SlogP: 3.33122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401268  Sterimol/B1: 3.64569  Sterimol/B2: 4.11207  Sterimol/B3: 4.26854
  Sterimol/B4: 4.62925  Sterimol/L: 17.6754 
 
 Surface and Volume Properties
  Accessible surface: 571.582  Positive charged surface: 297.416  Negative charged surface: 274.167  Volume: 301.375
  Hydrophobic surface: 358.319  Hydrophilic surface: 213.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00234451
ASINEX-ZINC01318009