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ASINEX-ZINC04832870

 MMsINC code: MMs00375827
Type: Ionized
Formula: C18H16N5O2S-
SMILES:   s1c2c(nc1N\N=C(\N=Nc1ccc(cc1)C(=O)[O-])/CCC)cccc2
InChI:   InChI=1/C18H17N5O2S/c1-2-5-16(21-20-13-10-8-12(9-11-13)17(24)25)22-23-18-19-14-6-3-4-7-15(14)26-18/h3-4,6-11H,2,5H2,1H3,(H,19,23)(H,24,25)/p-1/b21-20+,22-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.425 g/mol  logS: -5.6981  SlogP: 3.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364877  Sterimol/B1: 2.11644  Sterimol/B2: 2.91935  Sterimol/B3: 3.72391
  Sterimol/B4: 11.9489  Sterimol/L: 18.1883 
 
 Surface and Volume Properties
  Accessible surface: 654.416  Positive charged surface: 335.033  Negative charged surface: 319.383  Volume: 337
  Hydrophobic surface: 477.704  Hydrophilic surface: 176.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00375826
ASINEX-ZINC04832870