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ENAMINE-ZINC06051616

 MMsINC code: MMs01651465
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1cccc1-c1nc2n(nc(c2c(c1)C(=O)NC(CC)C)C)-c1ccccc1
InChI:   InChI=1/C22H22N4OS/c1-4-14(2)23-22(27)17-13-18(19-11-8-12-28-19)24-21-20(17)15(3)25-26(21)16-9-6-5-7-10-16/h5-14H,4H2,1-3H3,(H,23,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=96.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -6.69783  SlogP: 4.98572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333328  Sterimol/B1: 2.48282  Sterimol/B2: 4.138  Sterimol/B3: 6.8217
  Sterimol/B4: 7.2499  Sterimol/L: 17.2764 
 
 Surface and Volume Properties
  Accessible surface: 666.368  Positive charged surface: 360.81  Negative charged surface: 299.207  Volume: 378.75
  Hydrophobic surface: 575.823  Hydrophilic surface: 90.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.