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| SMILES: | S(=O)(=O)(C1=CN(C2OC(C3OC(OC23)(C)C)CO)C(=O)NC1=O)c1ccc(cc1) C |
| InChI: | InChI=1/C19H22N2O8S/c1-10-4-6-11(7-5-10)30(25,26)13-8-21(18(24)20-16(13)23)17-15-14(12(9-22)27-17)28-19(2,3)29-15/h4-8,12,14-15,17,22H,9H2,1-3H3,(H,20,23,24)/t12-,14-,15-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.6025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.457 g/mol | logS: -3.89573 | SlogP: 0.39922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072461 | Sterimol/B1: 2.57488 | Sterimol/B2: 4.82252 | Sterimol/B3: 6.47853 | |||
| Sterimol/B4: 6.4866 | Sterimol/L: 18.4612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.252 | Positive charged surface: 404.733 | Negative charged surface: 267.519 | Volume: 368.625 | |||
| Hydrophobic surface: 413.665 | Hydrophilic surface: 258.587 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.