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ASINEX-ZINC02846611

 MMsINC code: MMs00279213
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC(c1ccccc1)c1ccccc1)NC(=O)CC
InChI:   InChI=1/C20H20N4O2S2/c1-2-16(25)22-19-23-24-20(28-19)27-13-17(26)21-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,18H,2,13H2,1H3,(H,21,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=72.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -7.06582  SlogP: 3.98  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550495  Sterimol/B1: 3.40481  Sterimol/B2: 4.78415  Sterimol/B3: 5.42228
  Sterimol/B4: 6.73259  Sterimol/L: 20.1321 
 
 Surface and Volume Properties
  Accessible surface: 705.238  Positive charged surface: 379.992  Negative charged surface: 325.246  Volume: 380.375
  Hydrophobic surface: 517.838  Hydrophilic surface: 187.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.