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ASINEX-ZINC01329823

 MMsINC code: MMs00236871
Type: Neutral
Formula: C17H15FN4O4S2
SMILES:   S(CC(=O)Nc1ccccc1F)c1oc(nn1)-c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C17H15FN4O4S2/c1-28(24,25)22-12-8-6-11(7-9-12)16-20-21-17(26-16)27-10-15(23)19-14-5-3-2-4-13(14)18/h2-9,22H,10H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=77.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.461 g/mol  logS: -7.10444  SlogP: 2.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167755  Sterimol/B1: 2.31279  Sterimol/B2: 3.58218  Sterimol/B3: 4.35665
  Sterimol/B4: 4.72464  Sterimol/L: 23.3055 
 
 Surface and Volume Properties
  Accessible surface: 664.76  Positive charged surface: 328.175  Negative charged surface: 336.584  Volume: 346.75
  Hydrophobic surface: 422.655  Hydrophilic surface: 242.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.