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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1NC(=O)c1 nccnc1)C)C |
| InChI: | InChI=1/C27H38N6O4S/c1-16(24(35)30-8-9-33-10-12-37-13-11-33)18-4-5-27(3)14-20-22(17(2)21(27)23(18)34)31-26(38-20)32-25(36)19-15-28-6-7-29-19/h6-7,15-18,21,23,34H,4-5,8-14H2,1-3H3,(H,30,35)(H,31,32,36)/p+1/t16-,17-,18+,21+,23-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.713 g/mol | logS: -3.01813 | SlogP: 0.90577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471358 | Sterimol/B1: 2.11806 | Sterimol/B2: 3.86168 | Sterimol/B3: 4.64652 | |||
| Sterimol/B4: 6.94478 | Sterimol/L: 26.7086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 846.58 | Positive charged surface: 666.816 | Negative charged surface: 179.764 | Volume: 517.5 | |||
| Hydrophobic surface: 605.811 | Hydrophilic surface: 240.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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