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| SMILES: | s1c2c(nc1-c1ccccc1)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2)C(CO)(C)C (O)CC1)C |
| InChI: | InChI=1/C28H39N3O4S/c1-27-9-8-23(33)28(2,18-32)22(27)17-21-25(30-26(36-21)19-6-4-3-5-7-19)20(27)16-24(34)29-10-11-31-12-14-35-15-13-31/h3-7,20,22-23,32-33H,8-18H2,1-2H3,(H,29,34)/p+1/t20-,22+,23-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=117.543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.711 g/mol | logS: -4.65222 | SlogP: 1.64697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625637 | Sterimol/B1: 2.11163 | Sterimol/B2: 4.58328 | Sterimol/B3: 6.27574 | |||
| Sterimol/B4: 8.44542 | Sterimol/L: 19.448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.52 | Positive charged surface: 555.522 | Negative charged surface: 215.998 | Volume: 502.125 | |||
| Hydrophobic surface: 605.608 | Hydrophilic surface: 165.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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