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PUBCHEM-ZINC03650437

 MMsINC code: MMs03033837
Type: Neutral
Formula: C19H18F2N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(F)cc3F)C(=O)c2c(S(=O)(=O)N2CCOCC2)c1C
InChI:   InChI=1/C19H18F2N4O5S2/c1-11-17(32(28,29)25-4-6-30-7-5-25)16-18(31-11)22-10-24(19(16)27)9-15(26)23-14-3-2-12(20)8-13(14)21/h2-3,8,10H,4-7,9H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.504 g/mol  logS: -5.05157  SlogP: 2.10992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100192  Sterimol/B1: 3.16285  Sterimol/B2: 3.64862  Sterimol/B3: 5.38023
  Sterimol/B4: 8.28819  Sterimol/L: 18.4259 
 
 Surface and Volume Properties
  Accessible surface: 668.671  Positive charged surface: 388.281  Negative charged surface: 280.39  Volume: 382.125
  Hydrophobic surface: 523.032  Hydrophilic surface: 145.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.