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ASINEX-ZINC00922179

 MMsINC code: MMs00221718
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O2S/c1-3-17-7-8-20-19(14-17)23(29-15-21(27)26-9-11-28-12-10-26)25-22(24-20)18-6-4-5-16(2)13-18/h4-8,13-14H,3,9-12,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -7.97386  SlogP: 4.11849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299686  Sterimol/B1: 2.17172  Sterimol/B2: 3.35392  Sterimol/B3: 4.03097
  Sterimol/B4: 10.8099  Sterimol/L: 16.031 
 
 Surface and Volume Properties
  Accessible surface: 682.931  Positive charged surface: 439.796  Negative charged surface: 232.777  Volume: 398.25
  Hydrophobic surface: 556.976  Hydrophilic surface: 125.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.