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ASINEX-ZINC00819497

 MMsINC code: MMs00180496
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)N1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C20H26N4O2S/c1-13(2)21-18(25)15-8-10-24(11-9-15)19(26)17-12-27-20(23-17)22-16-6-4-14(3)5-7-16/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.2794  SlogP: 3.57192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381794  Sterimol/B1: 2.99254  Sterimol/B2: 3.37802  Sterimol/B3: 4.46597
  Sterimol/B4: 7.33854  Sterimol/L: 20.7509 
 
 Surface and Volume Properties
  Accessible surface: 679.85  Positive charged surface: 445.909  Negative charged surface: 233.942  Volume: 372
  Hydrophobic surface: 537.234  Hydrophilic surface: 142.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.