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CHEMDIV-ZINC00029038

 MMsINC code: MMs00829286
Type: Neutral
Formula: C13H12N7S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C13H11N7S/c14-11-10-12(16-6-15-11)20-13(19-10)21-5-9-17-7-3-1-2-4-8(7)18-9/h1-4,6H,5H2,(H,17,18)(H3,14,15,16,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.354 g/mol  logS: -5.12225  SlogP: 1.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508338  Sterimol/B1: 3.30695  Sterimol/B2: 4.15317  Sterimol/B3: 4.3661
  Sterimol/B4: 4.71644  Sterimol/L: 17.6948 
 
 Surface and Volume Properties
  Accessible surface: 532.153  Positive charged surface: 362.791  Negative charged surface: 169.362  Volume: 262.875
  Hydrophobic surface: 226.748  Hydrophilic surface: 305.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00829287
CHEMDIV-ZINC00029038