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ASINEX-ZINC04849430

 MMsINC code: MMs00379816
Type: Neutral
Formula: C23H23N3O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1nc2c(cc1CC)ccc(C)c2C
InChI:   InChI=1/C23H23N3O2S/c1-4-16-11-17-10-9-14(2)15(3)22(17)25-23(16)29-13-21(28)26-12-20(27)24-18-7-5-6-8-19(18)26/h5-11H,4,12-13H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.85753  SlogP: 4.49141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232633  Sterimol/B1: 2.29617  Sterimol/B2: 2.54326  Sterimol/B3: 3.42454
  Sterimol/B4: 10.221  Sterimol/L: 18.1161 
 
 Surface and Volume Properties
  Accessible surface: 658.445  Positive charged surface: 390.756  Negative charged surface: 262.793  Volume: 385.875
  Hydrophobic surface: 501.508  Hydrophilic surface: 156.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.