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| SMILES: | S(C)C1OC(C(NC(=O)C2[NH+](CC(C2)CCC)C)C(O)C)C(O)C(O)C1O |
| InChI: | InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/p+1/t9-,10-,11+,12-,13-,14-,15+,16-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.8316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.552 g/mol | logS: -2.10234 | SlogP: -2.2741 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127301 | Sterimol/B1: 2.49776 | Sterimol/B2: 3.20726 | Sterimol/B3: 6.16399 | |||
| Sterimol/B4: 6.78666 | Sterimol/L: 17.4483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.431 | Positive charged surface: 484.336 | Negative charged surface: 181.096 | Volume: 391 | |||
| Hydrophobic surface: 412.274 | Hydrophilic surface: 253.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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