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PUBCHEM-ZINC04809480

MMsINC code: MMs03173976

Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(NC(=O)N(CC)CC)cc1
InChI:   InChI=1/C17H21N3O3S/c1-3-20(4-2)17(21)18-14-10-12-16(13-11-14)24(22,23)19-15-8-6-5-7-9-15/h5-13,19H,3-4H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.63846  SlogP: 3.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076468  Sterimol/B1: 2.51332  Sterimol/B2: 3.18727  Sterimol/B3: 4.40147
  Sterimol/B4: 8.00708  Sterimol/L: 15.9231 
 
 Surface and Volume Properties
  Accessible surface: 599.087  Positive charged surface: 358.949  Negative charged surface: 240.139  Volume: 326.375
  Hydrophobic surface: 445.767  Hydrophilic surface: 153.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.