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ASINEX-ZINC04967247

MMsINC code: MMs00416083

Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c(nnc1N(C(=O)c1sccc1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C16H15N3OS2/c1-3-19(15(20)13-8-5-9-21-13)16-18-17-14(22-16)12-7-4-6-11(2)10-12/h4-10H,3H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -6.48055  SlogP: 4.24172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132777  Sterimol/B1: 2.05329  Sterimol/B2: 2.4183  Sterimol/B3: 3.41067
  Sterimol/B4: 6.89524  Sterimol/L: 18.1146 
 
 Surface and Volume Properties
  Accessible surface: 561.063  Positive charged surface: 289.253  Negative charged surface: 271.81  Volume: 296.375
  Hydrophobic surface: 468.879  Hydrophilic surface: 92.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.