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IBS-ZINC00540407

 MMsINC code: MMs01750708
Type: Tautomer
Formula: C13H13N5S
SMILES:   S(CCc1ccccc1)c1nc(nc2[nH]cnc12)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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -4.95659  SlogP: 2.26987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567894  Sterimol/B1: 3.6172  Sterimol/B2: 3.61795  Sterimol/B3: 4.45663
  Sterimol/B4: 4.60398  Sterimol/L: 15.5883 
 
 Surface and Volume Properties
  Accessible surface: 508.389  Positive charged surface: 338.722  Negative charged surface: 169.667  Volume: 251.75
  Hydrophobic surface: 316.891  Hydrophilic surface: 191.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01750707
IBS-ZINC00540407