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IBS-ZINC01741393

 MMsINC code: MMs01772101
Type: Tautomer
Formula: C24H20N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C24H20N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h2-10,12-14,21,27H,1,11,15H2/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.5 g/mol  logS: -4.72564  SlogP: 4.6917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13064  Sterimol/B1: 2.19482  Sterimol/B2: 3.81298  Sterimol/B3: 4.04179
  Sterimol/B4: 11.0576  Sterimol/L: 16.4053 
 
 Surface and Volume Properties
  Accessible surface: 662.804  Positive charged surface: 389.216  Negative charged surface: 273.588  Volume: 396.5
  Hydrophobic surface: 487.298  Hydrophilic surface: 175.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01772098
IBS-ZINC01741393