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| SMILES: | s1cccc1C1C(C(=O)C)C(N=C(SCC(=O)Nc2cc(ccc2N2CCOCC2)C(F)(F)F)C 1C#N)=C |
| InChI: | InChI=1/C26H25F3N4O3S2/c1-15-23(16(2)34)24(21-4-3-11-37-21)18(13-30)25(31-15)38-14-22(35)32-19-12-17(26(27,28)29)5-6-20(19)33-7-9-36-10-8-33/h3-6,11-12,18,23-24H,1,7-10,14H2,2H3,(H,32,35)/t18-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=205.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 562.637 g/mol | logS: -6.78663 | SlogP: 5.64128 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.114288 | Sterimol/B1: 2.28769 | Sterimol/B2: 5.34888 | Sterimol/B3: 6.86834 | |||
| Sterimol/B4: 8.04664 | Sterimol/L: 17.5017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.677 | Positive charged surface: 443.769 | Negative charged surface: 367.908 | Volume: 480.625 | |||
| Hydrophobic surface: 525.116 | Hydrophilic surface: 286.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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