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ASINEX-ZINC01359455

 MMsINC code: MMs00245619
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1cccc1-c1nc(on1)C1CCN(CC1)C(=O)Cc1ccccc1
InChI:   InChI=1/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.1642  SlogP: 3.74677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364667  Sterimol/B1: 3.44106  Sterimol/B2: 3.50978  Sterimol/B3: 3.78134
  Sterimol/B4: 5.05344  Sterimol/L: 21.0021 
 
 Surface and Volume Properties
  Accessible surface: 621.218  Positive charged surface: 354.278  Negative charged surface: 266.94  Volume: 332
  Hydrophobic surface: 546.335  Hydrophilic surface: 74.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.