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CHEMDIV-ZINC02959407

 MMsINC code: MMs00898511
Type: Neutral
Formula: C24H21N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1ccc(Oc3ccccc3)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C24H21N3O4S2/c28-23(25-17-10-12-20(13-11-17)31-19-4-2-1-3-5-19)16-6-8-18(9-7-16)26-24-27-21-14-33(29,30)15-22(21)32-24/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.581 g/mol  logS: -6.89113  SlogP: 4.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281051  Sterimol/B1: 2.46369  Sterimol/B2: 3.03313  Sterimol/B3: 4.45361
  Sterimol/B4: 7.49544  Sterimol/L: 23.6534 
 
 Surface and Volume Properties
  Accessible surface: 752.774  Positive charged surface: 403.152  Negative charged surface: 349.622  Volume: 420
  Hydrophobic surface: 565.98  Hydrophilic surface: 186.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.