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CHEMBLOCK-ZINC00052338

 MMsINC code: MMs00489696
Type: Neutral
Formula: C9H9N3S
SMILES:   S(C)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C9H9N3S/c1-13-9-10-8(11-12-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -4.29218  SlogP: 2.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829684  Sterimol/B1: 2.37421  Sterimol/B2: 2.37618  Sterimol/B3: 2.86094
  Sterimol/B4: 5.66386  Sterimol/L: 12.5724 
 
 Surface and Volume Properties
  Accessible surface: 394.476  Positive charged surface: 213.978  Negative charged surface: 180.498  Volume: 181.875
  Hydrophobic surface: 267.82  Hydrophilic surface: 126.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.