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PUBCHEM-ZINC03848531

 MMsINC code: MMs03077792
Type: Ionized
Formula: C25H19N4O4S2-
SMILES:   s1c2c3c(ccc2nc1-c1ccc(N)cc1)c(O)c(N=Nc1ccc(cc1C)C)c(S(=O)(=O
)[O-])c3
InChI:   InChI=1/C25H20N4O4S2/c1-13-3-9-19(14(2)11-13)28-29-22-21(35(31,32)33)12-18-17(23(22)30)8-10-20-24(18)34-25(27-20)15-4-6-16(26)7-5-15/h3-12,30H,26H2,1-2H3,(H,31,32,33)/p-1/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.583 g/mol  logS: -8.64124  SlogP: 6.34064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747276  Sterimol/B1: 2.8423  Sterimol/B2: 3.52025  Sterimol/B3: 4.81301
  Sterimol/B4: 5.95679  Sterimol/L: 23.8872 
 
 Surface and Volume Properties
  Accessible surface: 744.419  Positive charged surface: 364.099  Negative charged surface: 371.418  Volume: 439.125
  Hydrophobic surface: 545.773  Hydrophilic surface: 198.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03077791
PUBCHEM-ZINC03848531