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ASINEX-ZINC04411694

 MMsINC code: MMs00333595
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccccc2C)C)cc1
InChI:   InChI=1/C19H19N3O4S2/c1-13-5-3-4-6-17(13)26-14(2)18(23)21-15-7-9-16(10-8-15)28(24,25)22-19-20-11-12-27-19/h3-12,14H,1-2H3,(H,20,22)(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.05258  SlogP: 3.65832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357336  Sterimol/B1: 2.94059  Sterimol/B2: 3.58038  Sterimol/B3: 4.06606
  Sterimol/B4: 7.0892  Sterimol/L: 19.5331 
 
 Surface and Volume Properties
  Accessible surface: 661.287  Positive charged surface: 363.603  Negative charged surface: 297.684  Volume: 362
  Hydrophobic surface: 490.737  Hydrophilic surface: 170.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.