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ASINEX-ZINC00197938

 MMsINC code: MMs00090602
Type: Neutral
Formula: C9H8N2OS
SMILES:   S=C1OC(=NN1)c1ccc(cc1)C
InChI:   InChI=1/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -4.19819  SlogP: 1.56132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0083226  Sterimol/B1: 2.33547  Sterimol/B2: 2.51232  Sterimol/B3: 3.73444
  Sterimol/B4: 3.84273  Sterimol/L: 13.5369 
 
 Surface and Volume Properties
  Accessible surface: 389.527  Positive charged surface: 180.849  Negative charged surface: 208.679  Volume: 176.375
  Hydrophobic surface: 223.222  Hydrophilic surface: 166.305
 
 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.