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| SMILES: | S(=O)(=O)([O-])CC(O)CN1CC[NH+](CC1)CC(O)CS(=O)(=O)[O-] |
| InChI: | InChI=1/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)/p-1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.1714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.416 g/mol | logS: 0.71017 | SlogP: -5.0009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07785 | Sterimol/B1: 2.35932 | Sterimol/B2: 3.04679 | Sterimol/B3: 4.12937 | |||
| Sterimol/B4: 6.35408 | Sterimol/L: 17.7265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.326 | Positive charged surface: 297.106 | Negative charged surface: 246.219 | Volume: 284.5 | |||
| Hydrophobic surface: 250.529 | Hydrophilic surface: 292.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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