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ASINEX-ZINC00243907

 MMsINC code: MMs00097984
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   S1CCN=C1SCC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C13H14N2O2S2/c1-9(16)10-2-4-11(5-3-10)15-12(17)8-19-13-14-6-7-18-13/h2-5H,6-8H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.56988  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129256  Sterimol/B1: 2.81079  Sterimol/B2: 3.09764  Sterimol/B3: 3.41318
  Sterimol/B4: 4.2356  Sterimol/L: 18.6908 
 
 Surface and Volume Properties
  Accessible surface: 533.229  Positive charged surface: 314.702  Negative charged surface: 218.526  Volume: 264
  Hydrophobic surface: 349.075  Hydrophilic surface: 184.154
 
 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.