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NCID-ZINC01700562

 MMsINC code: MMs02330303
Type: Neutral
Formula: C27H24N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1cc(nc2nc(c(nc12)-c1ccccc1)-c1cccc
c1)N
InChI:   InChI=1/C27H24N6O2S/c28-23-17-22(30-16-15-18-11-13-21(14-12-18)36(29,34)35)26-27(31-23)33-25(20-9-5-2-6-10-20)24(32-26)19-7-3-1-4-8-19/h1-14,17H,15-16H2,(H2,29,34,35)(H3,28,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.595 g/mol  logS: -7.8105  SlogP: 4.24297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294341  Sterimol/B1: 2.46672  Sterimol/B2: 3.45091  Sterimol/B3: 3.77867
  Sterimol/B4: 11.0933  Sterimol/L: 22.7305 
 
 Surface and Volume Properties
  Accessible surface: 793.734  Positive charged surface: 465.349  Negative charged surface: 323.636  Volume: 455.375
  Hydrophobic surface: 517.537  Hydrophilic surface: 276.197
 
 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: 0
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Ions/Tautomers related molecules


MMs02330304
NCID-ZINC01700562