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ASINEX-ZINC00922095

 MMsINC code: MMs00221695
Type: Neutral
Formula: C25H27FN2O2S2
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Cc1sccc1
InChI:   InChI=1/C25H27FN2O2S2/c26-19-12-10-18(11-13-19)24(25(30)27-20-6-2-1-3-7-20)28(17-22-9-5-15-32-22)23(29)16-21-8-4-14-31-21/h4-5,8-15,20,24H,1-3,6-7,16-17H2,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.633 g/mol  logS: -6.57432  SlogP: 6.07207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782945  Sterimol/B1: 3.6138  Sterimol/B2: 4.02117  Sterimol/B3: 6.95578
  Sterimol/B4: 7.62234  Sterimol/L: 18.2532 
 
 Surface and Volume Properties
  Accessible surface: 720.525  Positive charged surface: 415.095  Negative charged surface: 305.43  Volume: 436.625
  Hydrophobic surface: 699.737  Hydrophilic surface: 20.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.