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IBS-ZINC00540407

 MMsINC code: MMs01750707
Type: Neutral
Formula: C13H14N5S+
SMILES:   S(CCc1ccccc1)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.356 g/mol  logS: -4.9322  SlogP: 1.68897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546551  Sterimol/B1: 3.6429  Sterimol/B2: 3.64425  Sterimol/B3: 4.65608
  Sterimol/B4: 4.67336  Sterimol/L: 15.7926 
 
 Surface and Volume Properties
  Accessible surface: 518.97  Positive charged surface: 358.708  Negative charged surface: 160.262  Volume: 254.625
  Hydrophobic surface: 266.885  Hydrophilic surface: 252.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01750708
IBS-ZINC00540407