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CHEMBRIDGE-ZINC01723326

 MMsINC code: MMs00695104
Type: Neutral
Formula: C9H11N3S
SMILES:   S(\C(=N/N=C/c1ccccc1)\N)C
InChI:   InChI=1/C9H11N3S/c1-13-9(10)12-11-7-8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,12)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -3.01885  SlogP: 1.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602597  Sterimol/B1: 2.37504  Sterimol/B2: 2.37507  Sterimol/B3: 2.71461
  Sterimol/B4: 5.5163  Sterimol/L: 13.8564 
 
 Surface and Volume Properties
  Accessible surface: 417.832  Positive charged surface: 240.834  Negative charged surface: 176.998  Volume: 191.625
  Hydrophobic surface: 281.559  Hydrophilic surface: 136.273
 
 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.