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ASINEX-ZINC01365487

 MMsINC code: MMs00248592
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccc(F)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H25FN2O4S/c1-15(16-3-5-18(22)6-4-16)23-21(25)17-11-13-24(14-12-17)29(26,27)20-9-7-19(28-2)8-10-20/h3-10,15,17H,11-14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.22034  SlogP: 3.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504389  Sterimol/B1: 2.39778  Sterimol/B2: 2.656  Sterimol/B3: 5.97084
  Sterimol/B4: 6.91015  Sterimol/L: 20.6751 
 
 Surface and Volume Properties
  Accessible surface: 689.385  Positive charged surface: 422.372  Negative charged surface: 267.012  Volume: 381.875
  Hydrophobic surface: 577.962  Hydrophilic surface: 111.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.