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PUBCHEM-ZINC01851062

 MMsINC code: MMs02825727
Type: Neutral
Formula: C22H28N6O3S
SMILES:   S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1nccc(NC(C)C)c1
)C
InChI:   InChI=1/C22H28N6O3S/c1-15(2)24-17-6-7-23-21(14-17)27-8-10-28(11-9-27)22(29)20-13-16-12-18(26-32(3,30)31)4-5-19(16)25-20/h4-7,12-15,25-26H,8-11H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.571 g/mol  logS: -3.08041  SlogP: 2.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253908  Sterimol/B1: 2.44777  Sterimol/B2: 4.49398  Sterimol/B3: 4.61061
  Sterimol/B4: 5.14893  Sterimol/L: 23.6228 
 
 Surface and Volume Properties
  Accessible surface: 752.488  Positive charged surface: 498.852  Negative charged surface: 248.4  Volume: 418.125
  Hydrophobic surface: 532.916  Hydrophilic surface: 219.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.