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NCID-ZINC04523129

 MMsINC code: MMs02389614
Type: Neutral
Formula: C21H20N4O5S
SMILES:   S(O)(=O)(=O)c1cc(N(Cc2ccccc2)CC)ccc1N=Nc1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C21H20N4O5S/c1-2-24(15-16-6-4-3-5-7-16)19-12-13-20(21(14-19)31(28,29)30)23-22-17-8-10-18(11-9-17)25(26)27/h3-14H,2,15H2,1H3,(H,28,29,30)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.48 g/mol  logS: -6.1405  SlogP: 4.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518004  Sterimol/B1: 2.4541  Sterimol/B2: 2.87103  Sterimol/B3: 5.47567
  Sterimol/B4: 8.74459  Sterimol/L: 19.3287 
 
 Surface and Volume Properties
  Accessible surface: 697.1  Positive charged surface: 325.777  Negative charged surface: 371.323  Volume: 385.625
  Hydrophobic surface: 472.635  Hydrophilic surface: 224.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02389615
NCID-ZINC04523129