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MAYBRIDGE-ZINC01027168

 MMsINC code: MMs02148738
Type: Neutral
Formula: C19H16F6N4O2S2
SMILES:   s1c2c(ncnc2N2CCN(S(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)c
(c1)C
InChI:   InChI=1/C19H16F6N4O2S2/c1-11-9-32-16-15(11)26-10-27-17(16)28-2-4-29(5-3-28)33(30,31)14-7-12(18(20,21)22)6-13(8-14)19(23,24)25/h6-10H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.483 g/mol  logS: -6.12595  SlogP: 5.17122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203279  Sterimol/B1: 3.97793  Sterimol/B2: 4.80982  Sterimol/B3: 4.86173
  Sterimol/B4: 6.91362  Sterimol/L: 16.4131 
 
 Surface and Volume Properties
  Accessible surface: 666.048  Positive charged surface: 291.418  Negative charged surface: 374.63  Volume: 382.5
  Hydrophobic surface: 333.123  Hydrophilic surface: 332.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.