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PUBCHEM-ZINC05837057

 MMsINC code: MMs03408571
Type: Neutral
Formula: C22H36N4O2S
SMILES:   S(=O)(=O)(N(Cc1[nH]cnc1)CC(CC(C)C)C)c1ccc(NC(CC)CC)cc1
InChI:   InChI=1/C22H36N4O2S/c1-6-19(7-2)25-20-8-10-22(11-9-20)29(27,28)26(14-18(5)12-17(3)4)15-21-13-23-16-24-21/h8-11,13,16-19,25H,6-7,12,14-15H2,1-5H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.622 g/mol  logS: -4.95431  SlogP: 5.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109436  Sterimol/B1: 2.29102  Sterimol/B2: 5.71649  Sterimol/B3: 6.46322
  Sterimol/B4: 8.54254  Sterimol/L: 15.8452 
 
 Surface and Volume Properties
  Accessible surface: 696.405  Positive charged surface: 496.905  Negative charged surface: 199.501  Volume: 426.375
  Hydrophobic surface: 509.634  Hydrophilic surface: 186.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.