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CHEMBRIDGE-ZINC00309478

 MMsINC code: MMs00605919
Type: Neutral
Formula: C13H11N3S
SMILES:   S=C1NN=C(N1C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H11N3S/c1-16-12(14-15-13(16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.94035  SlogP: 2.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00831984  Sterimol/B1: 2.3864  Sterimol/B2: 2.38963  Sterimol/B3: 3.888
  Sterimol/B4: 5.84628  Sterimol/L: 13.6948 
 
 Surface and Volume Properties
  Accessible surface: 434.573  Positive charged surface: 221.192  Negative charged surface: 201.45  Volume: 223.375
  Hydrophobic surface: 302.129  Hydrophilic surface: 132.444
 
 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.