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CHEMBRIDGE-ZINC04724906

 MMsINC code: MMs00780247
Type: Neutral
Formula: C11H13N3S
SMILES:   S(\C(=N\N=C\C=C\c1ccccc1)\N)C
InChI:   InChI=1/C11H13N3S/c1-15-11(12)14-13-9-5-8-10-6-3-2-4-7-10/h2-9H,1H3,(H2,12,14)/b8-5+,13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -3.52467  SlogP: 2.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311811  Sterimol/B1: 2.38928  Sterimol/B2: 2.41605  Sterimol/B3: 2.73287
  Sterimol/B4: 5.28119  Sterimol/L: 15.7093 
 
 Surface and Volume Properties
  Accessible surface: 473.425  Positive charged surface: 265.106  Negative charged surface: 208.319  Volume: 219.5
  Hydrophobic surface: 331.396  Hydrophilic surface: 142.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.