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IBS-ZINC02393895

 MMsINC code: MMs01849527
Type: Neutral
Formula: C23H24N8O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1CC)-c1nc
ccc1
InChI:   InChI=1/C23H24N8O3S2/c1-4-31-22(19-7-5-6-12-24-19)28-29-23(31)35-14-21(32)27-17-8-10-18(11-9-17)36(33,34)30-20-13-15(2)25-16(3)26-20/h5-13H,4,14H2,1-3H3,(H,27,32)(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.63 g/mol  logS: -6.40213  SlogP: 3.56484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317662  Sterimol/B1: 3.34077  Sterimol/B2: 3.65656  Sterimol/B3: 5.45701
  Sterimol/B4: 7.11123  Sterimol/L: 24.7916 
 
 Surface and Volume Properties
  Accessible surface: 817.592  Positive charged surface: 486.116  Negative charged surface: 331.476  Volume: 462.375
  Hydrophobic surface: 569.868  Hydrophilic surface: 247.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.