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ASINEX-ZINC01346484

 MMsINC code: MMs00241898
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   S(CC(=O)N(CC)c1ccccc1)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-3-23(16-7-5-4-6-8-16)17(24)13-28-19-21-20-18(27-19)14-9-11-15(12-10-14)22-29(2,25)26/h4-12,22H,3,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -7.03068  SlogP: 3.2533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285777  Sterimol/B1: 2.34254  Sterimol/B2: 2.55628  Sterimol/B3: 4.74016
  Sterimol/B4: 6.0712  Sterimol/L: 23.2308 
 
 Surface and Volume Properties
  Accessible surface: 696.309  Positive charged surface: 364.596  Negative charged surface: 331.712  Volume: 380.125
  Hydrophobic surface: 454.436  Hydrophilic surface: 241.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.