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ASINEX-ZINC00796098

 MMsINC code: MMs00167741
Type: Neutral
Formula: C16H11F2N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2)cc1
InChI:   InChI=1/C16H11F2N3O3S2/c17-13-6-1-10(9-14(13)18)15(22)20-11-2-4-12(5-3-11)26(23,24)21-16-19-7-8-25-16/h1-9H,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.41 g/mol  logS: -5.07804  SlogP: 3.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383326  Sterimol/B1: 2.87606  Sterimol/B2: 3.69717  Sterimol/B3: 3.99005
  Sterimol/B4: 6.5167  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 576.159  Positive charged surface: 266.063  Negative charged surface: 310.097  Volume: 306.875
  Hydrophobic surface: 428.586  Hydrophilic surface: 147.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.