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IFLAB-ZINC04106577

 MMsINC code: MMs02016450
Type: Neutral
Formula: C22H20N4O2S
SMILES:   S(CC(=O)N1CCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1c1ccccc1
InChI:   InChI=1/C22H20N4O2S/c27-18(25-12-6-7-13-25)14-29-22-24-19-16-10-4-5-11-17(16)23-20(19)21(28)26(22)15-8-2-1-3-9-15/h1-5,8-11,23H,6-7,12-14H2

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Potential Energy
Epot(MMFF94)=87.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -6.01894  SlogP: 4.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489702  Sterimol/B1: 2.5564  Sterimol/B2: 3.6168  Sterimol/B3: 3.64178
  Sterimol/B4: 13.4534  Sterimol/L: 15.1772 
 
 Surface and Volume Properties
  Accessible surface: 668.833  Positive charged surface: 411.434  Negative charged surface: 251.54  Volume: 376.875
  Hydrophobic surface: 544.704  Hydrophilic surface: 124.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.