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PUBCHEM-ZINC04251951

 MMsINC code: MMs03107310
Type: Neutral
Formula: C22H24N4OS
SMILES:   S(C(C(=O)NC1CCCc2c1cccc2)C)c1nc(cn1N)-c1ccccc1
InChI:   InChI=1/C22H24N4OS/c1-15(21(27)24-19-13-7-11-16-8-5-6-12-18(16)19)28-22-25-20(14-26(22)23)17-9-3-2-4-10-17/h2-6,8-10,12,14-15,19H,7,11,13,23H2,1H3,(H,24,27)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -7.15589  SlogP: 4.03377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676703  Sterimol/B1: 2.49434  Sterimol/B2: 4.552  Sterimol/B3: 6.09694
  Sterimol/B4: 6.57617  Sterimol/L: 18.6535 
 
 Surface and Volume Properties
  Accessible surface: 671.456  Positive charged surface: 406.169  Negative charged surface: 265.287  Volume: 382.375
  Hydrophobic surface: 510.409  Hydrophilic surface: 161.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.