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IFLAB-ZINC02546349

 MMsINC code: MMs01992485
Type: Neutral
Formula: C25H23N3OS
SMILES:   s1c(C)c(C)c(C(Nc2ncccc2)c2ccccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C25H23N3OS/c1-17-18(2)30-25(28-24(29)20-13-7-4-8-14-20)22(17)23(19-11-5-3-6-12-19)27-21-15-9-10-16-26-21/h3-16,23H,1-2H3,(H,26,27)(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -6.17912  SlogP: 6.30924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299579  Sterimol/B1: 3.99587  Sterimol/B2: 5.33803  Sterimol/B3: 6.90033
  Sterimol/B4: 9.02639  Sterimol/L: 14.482 
 
 Surface and Volume Properties
  Accessible surface: 664.039  Positive charged surface: 371.99  Negative charged surface: 292.049  Volume: 404.25
  Hydrophobic surface: 614.509  Hydrophilic surface: 49.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.