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NCID-ZINC05724209

 MMsINC code: MMs02490948
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.386 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: 0.039454  Sterimol/B1: 2.39575  Sterimol/B2: 3.38862  Sterimol/B3: 4.25922
  Sterimol/B4: 8.03536  Sterimol/L: 21.1033 
 
 Surface and Volume Properties
  Accessible surface: 707.427  Positive charged surface: 432.528  Negative charged surface: 274.899  Volume: 403.25
  Hydrophobic surface: 553.225  Hydrophilic surface: 154.202
 
 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:


MMs02490946
NCID-ZINC05724209