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NCID-ZINC05616072

 MMsINC code: MMs02480747
Type: Neutral
Formula: C24H25N5O3S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCCN(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,(H,26,30)(H,27,28)(H2,25,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.562 g/mol  logS: -5.71105  SlogP: 3.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596164  Sterimol/B1: 4.12841  Sterimol/B2: 4.25131  Sterimol/B3: 5.90226
  Sterimol/B4: 6.69761  Sterimol/L: 20.9326 
 
 Surface and Volume Properties
  Accessible surface: 750.369  Positive charged surface: 484.236  Negative charged surface: 260.49  Volume: 424.875
  Hydrophobic surface: 543.878  Hydrophilic surface: 206.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02480748
NCID-ZINC05616072