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ASINEX-ZINC01361947

 MMsINC code: MMs00246783
Type: Neutral
Formula: C21H23FN2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCc2c1cccc2)c1ccc(F)cc1
InChI:   InChI=1/C21H23FN2O3S/c22-17-6-8-18(9-7-17)28(26,27)24-13-11-16(12-14-24)21(25)23-20-10-5-15-3-1-2-4-19(15)20/h1-4,6-9,16,20H,5,10-14H2,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.49 g/mol  logS: -4.22839  SlogP: 3.12557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552995  Sterimol/B1: 2.80925  Sterimol/B2: 3.01062  Sterimol/B3: 5.35878
  Sterimol/B4: 6.47997  Sterimol/L: 19.1293 
 
 Surface and Volume Properties
  Accessible surface: 648.208  Positive charged surface: 376.738  Negative charged surface: 271.47  Volume: 364.875
  Hydrophobic surface: 567.304  Hydrophilic surface: 80.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.