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ASINEX-ZINC00892090

 MMsINC code: MMs00210028
Type: Neutral
Formula: C22H22N4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C22H22N4OS/c1-22(2)13-16-8-3-5-9-17(16)20-23-24-21(26(20)22)28-14-19(27)25-12-11-15-7-4-6-10-18(15)25/h3-10H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -7.09879  SlogP: 4.22914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235404  Sterimol/B1: 2.35693  Sterimol/B2: 2.6982  Sterimol/B3: 4.11607
  Sterimol/B4: 7.95313  Sterimol/L: 18.5364 
 
 Surface and Volume Properties
  Accessible surface: 633.236  Positive charged surface: 381.993  Negative charged surface: 251.243  Volume: 369.125
  Hydrophobic surface: 510.386  Hydrophilic surface: 122.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.