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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1Nc1ccc(F )cc1)C)C |
| InChI: | InChI=1/C28H39FN4O3S/c1-17(26(35)30-10-11-33-12-14-36-15-13-33)21-8-9-28(3)16-22-24(18(2)23(28)25(21)34)32-27(37-22)31-20-6-4-19(29)5-7-20/h4-7,17-18,21,23,25,34H,8-16H2,1-3H3,(H,30,35)(H,31,32)/p+1/t17-,18-,21+,23+,25-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.375 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.717 g/mol | logS: -5.3268 | SlogP: 2.74617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513796 | Sterimol/B1: 2.21059 | Sterimol/B2: 4.02032 | Sterimol/B3: 4.95859 | |||
| Sterimol/B4: 7.47337 | Sterimol/L: 25.5723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 833.1 | Positive charged surface: 602.243 | Negative charged surface: 230.857 | Volume: 514.875 | |||
| Hydrophobic surface: 657.829 | Hydrophilic surface: 175.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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