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CHEMSTAR-ZINC01512581

 MMsINC code: MMs01078801
Type: Tautomer
Formula: C13H11N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H10N6S/c1-2-4-9-8(3-1)18-10(19-9)5-20-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.339 g/mol  logS: -4.79963  SlogP: 2.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610992  Sterimol/B1: 3.3107  Sterimol/B2: 4.01434  Sterimol/B3: 4.71588
  Sterimol/B4: 5.18093  Sterimol/L: 16.4147 
 
 Surface and Volume Properties
  Accessible surface: 508.577  Positive charged surface: 354.469  Negative charged surface: 154.108  Volume: 254
  Hydrophobic surface: 284.232  Hydrophilic surface: 224.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01078800
CHEMSTAR-ZINC01512581