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CHEMBRIDGE-ZINC04872243

 MMsINC code: MMs00807952
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O2S/c28-23(17-7-2-1-3-8-17)27-22(15-19-9-6-14-30-19)24(29)25-13-12-18-16-26-21-11-5-4-10-20(18)21/h1-11,14-16,26H,12-13H2,(H,25,29)(H,27,28)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -5.96879  SlogP: 4.35917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706626  Sterimol/B1: 2.6382  Sterimol/B2: 4.38965  Sterimol/B3: 5.04266
  Sterimol/B4: 10.4424  Sterimol/L: 18.7353 
 
 Surface and Volume Properties
  Accessible surface: 711.822  Positive charged surface: 378.856  Negative charged surface: 328.11  Volume: 397.375
  Hydrophobic surface: 597.268  Hydrophilic surface: 114.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.