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MAYBRIDGE-ZINC01025362

 MMsINC code: MMs02148299
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1cc(C)c(C(OCC)=O)c1NC=C(C#N)C#N
InChI:   InChI=1/C12H11N3O2S/c1-3-17-12(16)10-8(2)7-18-11(10)15-6-9(4-13)5-14/h6-7,15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -3.05266  SlogP: 2.57619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664646  Sterimol/B1: 2.09642  Sterimol/B2: 2.36835  Sterimol/B3: 4.47337
  Sterimol/B4: 8.83306  Sterimol/L: 13.3961 
 
 Surface and Volume Properties
  Accessible surface: 501.89  Positive charged surface: 248.591  Negative charged surface: 253.299  Volume: 241
  Hydrophobic surface: 294.703  Hydrophilic surface: 207.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.