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NCID-ZINC04972336

 MMsINC code: MMs02421043
Type: Ionized
Formula: C23H17N4O5S-
SMILES:   S(=O)(=O)(Nc1nc(ccc1)C)c1ccc(N=Nc2c3c(cc(C(=O)[O-])c2O)cccc3
)cc1
InChI:   InChI=1/C23H18N4O5S/c1-14-5-4-8-20(24-14)27-33(31,32)17-11-9-16(10-12-17)25-26-21-18-7-3-2-6-15(18)13-19(22(21)28)23(29)30/h2-13,28H,1H3,(H,24,27)(H,29,30)/p-1/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.478 g/mol  logS: -6.05181  SlogP: 3.82852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122751  Sterimol/B1: 2.73835  Sterimol/B2: 3.92642  Sterimol/B3: 5.43121
  Sterimol/B4: 8.15889  Sterimol/L: 17.0071 
 
 Surface and Volume Properties
  Accessible surface: 692.287  Positive charged surface: 323.664  Negative charged surface: 359.257  Volume: 400.75
  Hydrophobic surface: 491.197  Hydrophilic surface: 201.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02421042
NCID-ZINC04972336