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PUBCHEM-ZINC03117440

 MMsINC code: MMs02996009
Type: Neutral
Formula: C18H13F3N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc1
InChI:   InChI=1/C18H13F3N4O4S2/c19-18(20,21)16(27)24-13-3-1-11(2-4-13)15(26)23-12-5-7-14(8-6-12)31(28,29)25-17-22-9-10-30-17/h1-10H,(H,22,25)(H,23,26)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.452 g/mol  logS: -5.77316  SlogP: 4.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287951  Sterimol/B1: 3.21781  Sterimol/B2: 3.57355  Sterimol/B3: 3.60391
  Sterimol/B4: 6.66379  Sterimol/L: 20.1792 
 
 Surface and Volume Properties
  Accessible surface: 664.255  Positive charged surface: 286.668  Negative charged surface: 377.587  Volume: 359.25
  Hydrophobic surface: 356.773  Hydrophilic surface: 307.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.