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ASINEX-ZINC00813424

 MMsINC code: MMs00176487
Type: Neutral
Formula: C19H15N5OS2
SMILES:   s1c(-c2nc(sc2)Nc2ncccc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C19H15N5OS2/c1-12-16(14-11-26-18(22-14)23-15-9-5-6-10-20-15)27-19(21-12)24-17(25)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,22,23)(H,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -5.64842  SlogP: 4.96592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133215  Sterimol/B1: 2.25947  Sterimol/B2: 2.31175  Sterimol/B3: 2.51465
  Sterimol/B4: 6.39082  Sterimol/L: 22.4407 
 
 Surface and Volume Properties
  Accessible surface: 644.557  Positive charged surface: 360.505  Negative charged surface: 284.052  Volume: 350
  Hydrophobic surface: 535.162  Hydrophilic surface: 109.395
 
 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.