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PUBCHEM-ZINC04659285

 MMsINC code: MMs03148739
Type: Neutral
Formula: C21H20N6OS
SMILES:   S(CC(=O)Nc1n[nH]c(c1)C)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C21H20N6OS/c1-14-11-18(27-26-14)24-19(28)13-29-21-23-17-10-6-5-9-16(17)20(25-21)22-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,23,25)(H2,24,26,27,28)

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Potential Energy
Epot(MMFF94)=57.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.498 g/mol  logS: -6.6903  SlogP: 4.27062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194045  Sterimol/B1: 2.2276  Sterimol/B2: 3.6156  Sterimol/B3: 3.62079
  Sterimol/B4: 9.99081  Sterimol/L: 21.4567 
 
 Surface and Volume Properties
  Accessible surface: 714.893  Positive charged surface: 418.579  Negative charged surface: 290.778  Volume: 376.5
  Hydrophobic surface: 507.85  Hydrophilic surface: 207.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.