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IBS-ZINC01464369

 MMsINC code: MMs01769669
Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1cccc1/C(/O)=C\1/C(N(C(=O)C/1=O)c1nc(ccc1)C)c1ccccc1
InChI:   InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(14-8-3-2-4-9-14)17(20(25)21(23)26)19(24)15-10-6-12-27-15/h2-12,18,24H,1H3/b19-17-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.85964  SlogP: 4.17332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149379  Sterimol/B1: 4.23416  Sterimol/B2: 5.18247  Sterimol/B3: 5.23803
  Sterimol/B4: 5.57222  Sterimol/L: 15.3898 
 
 Surface and Volume Properties
  Accessible surface: 572.495  Positive charged surface: 307.641  Negative charged surface: 264.854  Volume: 340.625
  Hydrophobic surface: 448.215  Hydrophilic surface: 124.28
 
 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:


MMs01769666
IBS-ZINC01464369