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MAYBRIDGE-ZINC00142201

 MMsINC code: MMs02139800
Type: Neutral
Formula: C11H8N2O2S
SMILES:   s1c2c(cccc2C#N)c(N)c1C(OC)=O
InChI:   InChI=1/C11H8N2O2S/c1-15-11(14)10-8(13)7-4-2-3-6(5-12)9(7)16-10/h2-4H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -3.49177  SlogP: 2.14178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673017  Sterimol/B1: 2.37448  Sterimol/B2: 2.37464  Sterimol/B3: 4.98689
  Sterimol/B4: 5.1743  Sterimol/L: 12.9083 
 
 Surface and Volume Properties
  Accessible surface: 424.519  Positive charged surface: 242.112  Negative charged surface: 176.158  Volume: 206.25
  Hydrophobic surface: 268.512  Hydrophilic surface: 156.007
 
 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.