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ENAMINE-ZINC06024685

 MMsINC code: MMs01649919
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1cc(nc1)-c1nc2c(n1CC(=O)Nc1ccc(cc1)C(CC)C)cccc2
InChI:   InChI=1/C22H22N4OS/c1-3-15(2)16-8-10-17(11-9-16)24-21(27)12-26-20-7-5-4-6-18(20)25-22(26)19-13-28-14-23-19/h4-11,13-15H,3,12H2,1-2H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -7.23869  SlogP: 5.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746758  Sterimol/B1: 3.04038  Sterimol/B2: 4.8789  Sterimol/B3: 6.18818
  Sterimol/B4: 6.8062  Sterimol/L: 17.7895 
 
 Surface and Volume Properties
  Accessible surface: 670.963  Positive charged surface: 399.776  Negative charged surface: 271.187  Volume: 375.875
  Hydrophobic surface: 546  Hydrophilic surface: 124.963
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.