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IBS-ZINC02410106

 MMsINC code: MMs01854917
Type: Neutral
Formula: C23H20N6O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1nc2c(nc1NCCc1ccc(OC)cc1)cccc2
InChI:   InChI=1/C23H20N6O3S2/c1-32-16-11-9-15(10-12-16)13-14-24-22-23(26-18-6-3-2-5-17(18)25-22)29-34(30,31)20-8-4-7-19-21(20)28-33-27-19/h2-12H,13-14H2,1H3,(H,24,25)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.584 g/mol  logS: -5.1544  SlogP: 4.09847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729794  Sterimol/B1: 4.06463  Sterimol/B2: 4.90001  Sterimol/B3: 6.64586
  Sterimol/B4: 6.97425  Sterimol/L: 19.9041 
 
 Surface and Volume Properties
  Accessible surface: 750.952  Positive charged surface: 467.558  Negative charged surface: 283.395  Volume: 426.625
  Hydrophobic surface: 517.349  Hydrophilic surface: 233.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.