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| SMILES: | S(CCO)C1OC(C(NC(=O)C2[NH+](CCC2)C)C(OC)C)C(O)C(O)C1O |
| InChI: | InChI=1/C17H32N2O7S/c1-9(25-3)11(18-16(24)10-5-4-6-19(10)2)15-13(22)12(21)14(23)17(26-15)27-8-7-20/h9-15,17,20-23H,4-8H2,1-3H3,(H,18,24)/p+1/t9-,10-,11-,12-,13+,14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.524 g/mol | logS: -1.01277 | SlogP: -3.2837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.308613 | Sterimol/B1: 2.26767 | Sterimol/B2: 5.82575 | Sterimol/B3: 6.66529 | |||
| Sterimol/B4: 8.20772 | Sterimol/L: 14.4401 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.768 | Positive charged surface: 484.033 | Negative charged surface: 151.735 | Volume: 381.25 | |||
| Hydrophobic surface: 392.188 | Hydrophilic surface: 243.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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