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ASINEX-ZINC00837660

 MMsINC code: MMs00187228
Type: Neutral
Formula: C22H19N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19N3OS2/c23-17-11-12-18-19(13-17)28-22(24-18)27-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14,23H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -7.12238  SlogP: 4.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660359  Sterimol/B1: 2.30673  Sterimol/B2: 3.07527  Sterimol/B3: 5.61779
  Sterimol/B4: 9.19228  Sterimol/L: 18.826 
 
 Surface and Volume Properties
  Accessible surface: 694.419  Positive charged surface: 366.409  Negative charged surface: 328.01  Volume: 379
  Hydrophobic surface: 539.846  Hydrophilic surface: 154.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.