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MAYBRIDGE-ZINC00166070

 MMsINC code: MMs02145113
Type: Neutral
Formula: C10H9NO2S2
SMILES:   S(C(SC)=C(C(=O)c1occc1)C#N)C
InChI:   InChI=1/C10H9NO2S2/c1-14-10(15-2)7(6-11)9(12)8-4-3-5-13-8/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -4.43941  SlogP: 2.92348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0706841  Sterimol/B1: 2.47581  Sterimol/B2: 2.81769  Sterimol/B3: 3.54915
  Sterimol/B4: 6.73835  Sterimol/L: 12.7221 
 
 Surface and Volume Properties
  Accessible surface: 440.437  Positive charged surface: 206.477  Negative charged surface: 233.96  Volume: 212.75
  Hydrophobic surface: 303.769  Hydrophilic surface: 136.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.