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ASINEX-ZINC00787312

 MMsINC code: MMs00164178
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H17N3O3S2/c1-11(23)13-3-5-14(6-4-13)21-18(25)10-26-19-22-16-8-7-15(20-12(2)24)9-17(16)27-19/h3-9H,10H2,1-2H3,(H,20,24)(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -6.21128  SlogP: 4.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667012  Sterimol/B1: 2.78738  Sterimol/B2: 2.9229  Sterimol/B3: 3.53773
  Sterimol/B4: 4.81506  Sterimol/L: 23.9849 
 
 Surface and Volume Properties
  Accessible surface: 676.998  Positive charged surface: 367.415  Negative charged surface: 309.583  Volume: 356.75
  Hydrophobic surface: 479.587  Hydrophilic surface: 197.411
 
 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.