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IBS-ZINC02267414

 MMsINC code: MMs01819229
Type: Neutral
Formula: C23H17N5O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc3c(cc1)C(=O)N(C)C3=O)cccc2)c1ccccc
1
InChI:   InChI=1/C23H17N5O4S/c1-28-22(29)16-12-11-14(13-17(16)23(28)30)24-20-21(26-19-10-6-5-9-18(19)25-20)27-33(31,32)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.486 g/mol  logS: -5.13861  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120156  Sterimol/B1: 3.16776  Sterimol/B2: 5.8251  Sterimol/B3: 5.93947
  Sterimol/B4: 6.04019  Sterimol/L: 17.1958 
 
 Surface and Volume Properties
  Accessible surface: 674.261  Positive charged surface: 368.258  Negative charged surface: 306.003  Volume: 396.25
  Hydrophobic surface: 475.226  Hydrophilic surface: 199.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.