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NCID-ZINC05616072

 MMsINC code: MMs02480748
Type: Ionized
Formula: C24H25N5O3S
SMILES:   S(=O)([O-])(=[NH])c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCC[NH
+](C)C)cc1
InChI:   InChI=1/C24H25N5O3S/c1-29(2)15-14-26-24(30)20-8-5-7-19-22(18-6-3-4-9-21(18)28-23(19)20)27-16-10-12-17(13-11-16)33(25,31)32/h3-13H,14-15H2,1-2H3,(H4,25,26,27,28,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.562 g/mol  logS: -5.71105  SlogP: 1.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522679  Sterimol/B1: 3.18305  Sterimol/B2: 4.84062  Sterimol/B3: 5.59382
  Sterimol/B4: 6.55152  Sterimol/L: 20.8897 
 
 Surface and Volume Properties
  Accessible surface: 742.78  Positive charged surface: 451.265  Negative charged surface: 285.082  Volume: 432.625
  Hydrophobic surface: 519.402  Hydrophilic surface: 223.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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: 1
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Parent related molecule:


MMs02480747
NCID-ZINC05616072