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ASINEX-ZINC01355505

MMsINC code: MMs00244078

Type: Neutral
Formula: C21H20FN3OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1ncc(n1CC)-c1ccc(F)cc1
InChI:   InChI=1/C21H20FN3OS/c1-2-24-19(16-7-9-17(22)10-8-16)13-23-21(24)27-14-20(26)25-12-11-15-5-3-4-6-18(15)25/h3-10,13H,2,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.475 g/mol  logS: -6.59793  SlogP: 4.65687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153111  Sterimol/B1: 2.19088  Sterimol/B2: 2.38688  Sterimol/B3: 3.62905
  Sterimol/B4: 8.06524  Sterimol/L: 18.7584 
 
 Surface and Volume Properties
  Accessible surface: 639.818  Positive charged surface: 383.891  Negative charged surface: 255.927  Volume: 356.5
  Hydrophobic surface: 540.018  Hydrophilic surface: 99.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.