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ASINEX-ZINC00175941

 MMsINC code: MMs00084807
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1cccc(C)c1C)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-11-6-5-8-13(12(11)2)18-16(20)10-21-17-19-14-7-3-4-9-15(14)22-17/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.32395  SlogP: 4.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093274  Sterimol/B1: 2.42684  Sterimol/B2: 2.76916  Sterimol/B3: 2.95848
  Sterimol/B4: 5.72752  Sterimol/L: 19.3479 
 
 Surface and Volume Properties
  Accessible surface: 572.578  Positive charged surface: 303.468  Negative charged surface: 269.111  Volume: 304.125
  Hydrophobic surface: 467.549  Hydrophilic surface: 105.029
 
 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.