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NCID-ZINC05724206

 MMsINC code: MMs02490944
Type: Tautomer
Formula: C25H21N3O2S
SMILES:   S1CC(=O)/C(=C(/O)\c2ccc(NCc3[nH]c4c(n3)cccc4)cc2)/C1c1ccccc1
InChI:   InChI=1/C25H21N3O2S/c29-21-15-31-25(17-6-2-1-3-7-17)23(21)24(30)16-10-12-18(13-11-16)26-14-22-27-19-8-4-5-9-20(19)28-22/h1-13,25-26,30H,14-15H2,(H,27,28)/b24-23+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.528 g/mol  logS: -6.60378  SlogP: 5.8632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543482  Sterimol/B1: 2.40334  Sterimol/B2: 2.95802  Sterimol/B3: 5.50657
  Sterimol/B4: 8.10427  Sterimol/L: 19.9403 
 
 Surface and Volume Properties
  Accessible surface: 694.353  Positive charged surface: 398.888  Negative charged surface: 295.465  Volume: 402.125
  Hydrophobic surface: 509.467  Hydrophilic surface: 184.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02490942
NCID-ZINC05724206