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| SMILES: | S(=O)(=O)([O-])NC(C([O-])C(OC1OC(=CC(O)C1O)C(=O)[O-])C(O)CO) C=O |
| InChI: | InChI=1/C12H18NO13S/c14-2-4(13-27(22,23)24)8(18)10(6(17)3-15)26-12-9(19)5(16)1-7(25-12)11(20)21/h1-2,4-6,8-10,12-13,15-17,19H,3H2,(H,20,21)(H,22,23,24)/q-1/p-2/t4-,5-,6-,8-,9-,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.7668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.32 g/mol | logS: 0.508 | SlogP: -6.1469 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.173051 | Sterimol/B1: 3.58505 | Sterimol/B2: 4.31883 | Sterimol/B3: 4.41164 | |||
| Sterimol/B4: 6.83395 | Sterimol/L: 14.329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.302 | Positive charged surface: 248.2 | Negative charged surface: 312.102 | Volume: 306 | |||
| Hydrophobic surface: 143.823 | Hydrophilic surface: 416.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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