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CHEMBRIDGE-ZINC01777600

 MMsINC code: MMs00696757
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)=123.532 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: 0.0221662  Sterimol/B1: 3.02122  Sterimol/B2: 3.39564  Sterimol/B3: 3.82046
  Sterimol/B4: 9.89806  Sterimol/L: 19.226 
 
 Surface and Volume Properties
  Accessible surface: 700.827  Positive charged surface: 381.426  Negative charged surface: 314.65  Volume: 392.625
  Hydrophobic surface: 591.132  Hydrophilic surface: 109.695
 
 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.