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ANALYTICONDISCOVERY-ZINC08294996

 MMsINC code: MMs00039080
Type: Neutral
Formula: C20H18F3N3O4S
SMILES:   S(=O)(=O)(NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1cc(ccc1)C(F)(F)F
)C
InChI:   InChI=1/C20H18F3N3O4S/c1-31(29,30)25-14-9-17-18(27)24-16-6-5-12(8-15(16)19(28)26(17)10-14)11-3-2-4-13(7-11)20(21,22)23/h2-8,14,17,25H,9-10H2,1H3,(H,24,27)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.441 g/mol  logS: -5.41795  SlogP: 2.7683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306632  Sterimol/B1: 2.55607  Sterimol/B2: 3.25334  Sterimol/B3: 4.15833
  Sterimol/B4: 7.94814  Sterimol/L: 19.8052 
 
 Surface and Volume Properties
  Accessible surface: 652.393  Positive charged surface: 282.925  Negative charged surface: 357.358  Volume: 363.125
  Hydrophobic surface: 361.556  Hydrophilic surface: 290.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.