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ASINEX-ZINC01330226

 MMsINC code: MMs00237118
Type: Neutral
Formula: C19H21FN2O2S
SMILES:   s1c(ccc1C)C(=O)N(CC(=O)NC1CCCC1)c1cc(F)ccc1
InChI:   InChI=1/C19H21FN2O2S/c1-13-9-10-17(25-13)19(24)22(16-8-4-5-14(20)11-16)12-18(23)21-15-6-2-3-7-15/h4-5,8-11,15H,2-3,6-7,12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -4.79241  SlogP: 3.90122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832481  Sterimol/B1: 2.35631  Sterimol/B2: 3.09423  Sterimol/B3: 4.30034
  Sterimol/B4: 9.08363  Sterimol/L: 14.7901 
 
 Surface and Volume Properties
  Accessible surface: 579.153  Positive charged surface: 349.716  Negative charged surface: 229.437  Volume: 333.75
  Hydrophobic surface: 518.802  Hydrophilic surface: 60.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.