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IFLAB-ZINC00424625

 MMsINC code: MMs01978523
Type: Neutral
Formula: C17H23N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)N1CCCC1)(C)C
InChI:   InChI=1/C17H23N3O3S/c1-17(2,12-16(21)20-9-5-6-10-20)11-15-18-13-7-3-4-8-14(13)24(22,23)19-15/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -3.6982  SlogP: 2.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429218  Sterimol/B1: 2.41142  Sterimol/B2: 4.46732  Sterimol/B3: 4.83659
  Sterimol/B4: 5.02318  Sterimol/L: 17.0645 
 
 Surface and Volume Properties
  Accessible surface: 573.684  Positive charged surface: 364.772  Negative charged surface: 208.912  Volume: 321.25
  Hydrophobic surface: 427.929  Hydrophilic surface: 145.755
 
 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.