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ASINEX-ZINC04893225

 MMsINC code: MMs00396735
Type: Neutral
Formula: C16H16N4O2S2
SMILES:   S1\C(=N/c2sccn2)\N(C)C(=O)C1CC(=O)Nc1ccccc1C
InChI:   InChI=1/C16H16N4O2S2/c1-10-5-3-4-6-11(10)18-13(21)9-12-14(22)20(2)16(24-12)19-15-17-7-8-23-15/h3-8,12H,9H2,1-2H3,(H,18,21)/b19-16+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.462 g/mol  logS: -4.66993  SlogP: 3.04162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330512  Sterimol/B1: 1.97955  Sterimol/B2: 3.09654  Sterimol/B3: 4.25342
  Sterimol/B4: 6.76517  Sterimol/L: 18.7291 
 
 Surface and Volume Properties
  Accessible surface: 579.72  Positive charged surface: 320.528  Negative charged surface: 259.192  Volume: 313.125
  Hydrophobic surface: 434.656  Hydrophilic surface: 145.064
 
 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.