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IBS-ZINC00721309

 MMsINC code: MMs01757593
Type: Neutral
Formula: C17H12F6N4O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)
F
InChI:   InChI=1/C17H12F6N4O3S2/c1-32(29,30)10-4-5-11-12(7-10)31-14(25-11)27-15(16(18,19)20,17(21,22)23)26-13(28)9-3-2-6-24-8-9/h2-8H,1H3,(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=133.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.428 g/mol  logS: -5.51315  SlogP: 4.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404659  Sterimol/B1: 2.56275  Sterimol/B2: 3.50738  Sterimol/B3: 5.02317
  Sterimol/B4: 5.39573  Sterimol/L: 20.33 
 
 Surface and Volume Properties
  Accessible surface: 637.985  Positive charged surface: 270.319  Negative charged surface: 367.666  Volume: 356.5
  Hydrophobic surface: 378.597  Hydrophilic surface: 259.388
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.