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| SMILES: | S(=O)(=O)(NCC(F)(F)F)c1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1 |
| InChI: | InChI=1/C17H18F3N3O5S2/c18-17(19,20)11-23-30(27,28)15-3-1-2-13(10-15)16(24)22-9-8-12-4-6-14(7-5-12)29(21,25)26/h1-7,10,23H,8-9,11H2,(H,22,24)(H2,21,25,26) |
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Potential Energy Epot(MMFF94)=39.5891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.473 g/mol | logS: -4.50796 | SlogP: 1.56697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.039577 | Sterimol/B1: 2.18692 | Sterimol/B2: 2.52897 | Sterimol/B3: 5.75656 | |||
| Sterimol/B4: 6.99892 | Sterimol/L: 21.7155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.86 | Positive charged surface: 298.683 | Negative charged surface: 389.177 | Volume: 359.25 | |||
| Hydrophobic surface: 328.717 | Hydrophilic surface: 359.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules
