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NCID-ZINC04972342

 MMsINC code: MMs02421054
Type: Neutral
Formula: C23H19N5O5S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N=Nc2c3c(cc(C(O)=O)c2O)cccc3
)cc1
InChI:   InChI=1/C23H19N5O5S/c1-13-11-20(25-14(2)24-13)28-34(32,33)17-9-7-16(8-10-17)26-27-21-18-6-4-3-5-15(18)12-19(22(21)29)23(30)31/h3-12,29H,1-2H3,(H,30,31)(H,24,25,28)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.501 g/mol  logS: -5.94465  SlogP: 4.86664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833409  Sterimol/B1: 2.39114  Sterimol/B2: 4.37944  Sterimol/B3: 7.026
  Sterimol/B4: 7.37291  Sterimol/L: 18.2636 
 
 Surface and Volume Properties
  Accessible surface: 729.753  Positive charged surface: 388.46  Negative charged surface: 330.154  Volume: 411.75
  Hydrophobic surface: 503.615  Hydrophilic surface: 226.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02421055
NCID-ZINC04972342