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PUBCHEM-ZINC05839790

 MMsINC code: MMs03410096
Type: Ionized
Formula: C22H27N5O2S
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2c3c(cccc3)c(NCC[NH+](CC)CC)cc2)
cc1
InChI:   InChI=1/C22H26N5O2S/c1-3-27(4-2)16-15-24-21-13-14-22(20-8-6-5-7-19(20)21)26-25-17-9-11-18(12-10-17)30(23,28)29/h5-14,24H,3-4,15-16H2,1-2H3,(H-,23,28,29)/q-1/p+1/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.557 g/mol  logS: -5.73094  SlogP: 3.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320503  Sterimol/B1: 1.969  Sterimol/B2: 4.52315  Sterimol/B3: 5.92086
  Sterimol/B4: 7.07743  Sterimol/L: 21.3429 
 
 Surface and Volume Properties
  Accessible surface: 740.185  Positive charged surface: 415.806  Negative charged surface: 314.403  Volume: 411.875
  Hydrophobic surface: 569.215  Hydrophilic surface: 170.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03410095
PUBCHEM-ZINC05839790