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ASINEX-ZINC04957287

 MMsINC code: MMs00413234
Type: Neutral
Formula: C16H16N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(CC)C(=O)C1CC(=O)Nc1ccccc1
InChI:   InChI=1/C16H16N4O2S2/c1-2-20-14(22)12(24-16(20)19-15-17-8-9-23-15)10-13(21)18-11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3,(H,18,21)/b19-16-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -4.83667  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632814  Sterimol/B1: 2.92993  Sterimol/B2: 3.29233  Sterimol/B3: 4.47493
  Sterimol/B4: 9.10308  Sterimol/L: 16.2565 
 
 Surface and Volume Properties
  Accessible surface: 602.227  Positive charged surface: 362.437  Negative charged surface: 239.79  Volume: 319
  Hydrophobic surface: 456.599  Hydrophilic surface: 145.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.