 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=127.303 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: 0.0726556 | Sterimol/B1: 2.11505 | Sterimol/B2: 4.91344 | Sterimol/B3: 6.80779 | |||
| Sterimol/B4: 8.3078 | Sterimol/L: 23.2898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 861.782 | Positive charged surface: 677.17 | Negative charged surface: 184.612 | Volume: 520.125 | |||
| Hydrophobic surface: 614.445 | Hydrophilic surface: 247.337 | |||||
| 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 | ||||
|
