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PUBCHEM-ZINC00994229

 MMsINC code: MMs02751953
Type: Neutral
Formula: C9H8N2OS
SMILES:   s1cccc1\C=C(/C(=O)NC)\C#N
InChI:   InChI=1/C9H8N2OS/c1-11-9(12)7(6-10)5-8-3-2-4-13-8/h2-5H,1H3,(H,11,12)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -2.23046  SlogP: 1.40108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726793  Sterimol/B1: 2.37493  Sterimol/B2: 2.37518  Sterimol/B3: 3.54931
  Sterimol/B4: 4.65034  Sterimol/L: 13.1187 
 
 Surface and Volume Properties
  Accessible surface: 377.299  Positive charged surface: 208.526  Negative charged surface: 168.772  Volume: 177.375
  Hydrophobic surface: 276.502  Hydrophilic surface: 100.797
 
 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.