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| SMILES: | S(C)C1OC(C(NC(=O)C2[NH+](CCC2)C)C(OC)C)C(O)C(O)C1O |
| InChI: | InChI=1/C16H30N2O6S/c1-8(23-3)10(17-15(22)9-6-5-7-18(9)2)14-12(20)11(19)13(21)16(24-14)25-4/h8-14,16,19-21H,5-7H2,1-4H3,(H,17,22)/p+1/t8-,9-,10-,11-,12+,13-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.8196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.498 g/mol | logS: -1.21531 | SlogP: -2.6462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.286998 | Sterimol/B1: 2.36746 | Sterimol/B2: 2.80283 | Sterimol/B3: 7.99805 | |||
| Sterimol/B4: 8.3561 | Sterimol/L: 13.2733 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.93 | Positive charged surface: 442.197 | Negative charged surface: 164.733 | Volume: 359.75 | |||
| Hydrophobic surface: 409.097 | Hydrophilic surface: 197.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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