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CHEMDIV-ZINC04765527

 MMsINC code: MMs00950786
Type: Neutral
Formula: C26H25N3O3S
SMILES:   S(=O)(=O)(CC(=O)Nc1cccc(C)c1C)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C26H25N3O3S/c1-18-12-14-22(15-13-18)29-16-24(21-9-5-4-6-10-21)28-26(29)33(31,32)17-25(30)27-23-11-7-8-19(2)20(23)3/h4-16H,17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.57 g/mol  logS: -7.94932  SlogP: 4.87696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691866  Sterimol/B1: 2.20644  Sterimol/B2: 3.87542  Sterimol/B3: 4.8043
  Sterimol/B4: 12.5296  Sterimol/L: 19.9737 
 
 Surface and Volume Properties
  Accessible surface: 762.689  Positive charged surface: 421.197  Negative charged surface: 341.491  Volume: 434.875
  Hydrophobic surface: 668  Hydrophilic surface: 94.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.