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ASINEX-ZINC06678347

 MMsINC code: MMs00442554
Type: Neutral
Formula: C16H19N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1cc(ccc1C)C)C
InChI:   InChI=1/C16H19N3OS/c1-8-5-6-9(2)12(7-8)14-13-10(3)18-19-15(13)17-16(20)11(4)21-14/h5-7,11,14H,1-4H3,(H2,17,18,19,20)/t11-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.80489  SlogP: 3.59366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280557  Sterimol/B1: 2.25852  Sterimol/B2: 2.31898  Sterimol/B3: 6.67424
  Sterimol/B4: 7.05276  Sterimol/L: 12.8572 
 
 Surface and Volume Properties
  Accessible surface: 499.014  Positive charged surface: 304.489  Negative charged surface: 194.525  Volume: 284.375
  Hydrophobic surface: 347.468  Hydrophilic surface: 151.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.