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ASINEX-ZINC01329686

 MMsINC code: MMs00236777
Type: Neutral
Formula: C18H17FN4O4S2
SMILES:   S(CC(=O)Nc1ccccc1F)c1oc(nn1)-c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C18H17FN4O4S2/c1-2-29(25,26)23-13-9-7-12(8-10-13)17-21-22-18(27-17)28-11-16(24)20-15-6-4-3-5-14(15)19/h3-10,23H,2,11H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=76.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -7.43165  SlogP: 3.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190757  Sterimol/B1: 2.21287  Sterimol/B2: 2.50435  Sterimol/B3: 4.64321
  Sterimol/B4: 6.42171  Sterimol/L: 23.2019 
 
 Surface and Volume Properties
  Accessible surface: 691.948  Positive charged surface: 357.897  Negative charged surface: 334.051  Volume: 364.625
  Hydrophobic surface: 438.866  Hydrophilic surface: 253.082
 
 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.