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PUBCHEM-ZINC02749235

MMsINC code: MMs02916244

Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(Nc1cn(nc1)Cc1ccccc1C)c1ccc(OCC)cc1
InChI:   InChI=1/C19H21N3O3S/c1-3-25-18-8-10-19(11-9-18)26(23,24)21-17-12-20-22(14-17)13-16-7-5-4-6-15(16)2/h4-12,14,21H,3,13H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.99618  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124273  Sterimol/B1: 2.54767  Sterimol/B2: 3.88502  Sterimol/B3: 3.88903
  Sterimol/B4: 10.1729  Sterimol/L: 14.686 
 
 Surface and Volume Properties
  Accessible surface: 624.397  Positive charged surface: 389.778  Negative charged surface: 234.619  Volume: 348
  Hydrophobic surface: 484.545  Hydrophilic surface: 139.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.