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MAYBRIDGE-ZINC01042822

 MMsINC code: MMs02154818
Type: Neutral
Formula: C18H16F3N7O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(n1)N(C)C)-c1ncccc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H16F3N7O3S/c1-28(2)16-24-14(12-8-5-6-10-22-12)23-15(25-16)26-17(29)27-32(30,31)13-9-4-3-7-11(13)18(19,20)21/h3-10H,1-2H3,(H2,23,24,25,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.432 g/mol  logS: -6.12422  SlogP: 2.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844453  Sterimol/B1: 3.51863  Sterimol/B2: 4.17277  Sterimol/B3: 5.34584
  Sterimol/B4: 8.70609  Sterimol/L: 15.1371 
 
 Surface and Volume Properties
  Accessible surface: 670.375  Positive charged surface: 411.21  Negative charged surface: 259.165  Volume: 370.875
  Hydrophobic surface: 430.229  Hydrophilic surface: 240.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.