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| SMILES: | S(=O)(=O)(CC)c1n(cnc1C(=O)N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H16N3O7S/c1-2-22(19,20)11-6(9(12)18)13-4-14(11)10-8(17)7(16)5(3-15)21-10/h4-5,7-8,10,15-16H,2-3H2,1H3,(H2,12,18)/q-1/t5-,7+,8+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.0086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.329 g/mol | logS: -0.70342 | SlogP: -2.0792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10586 | Sterimol/B1: 2.31297 | Sterimol/B2: 3.68193 | Sterimol/B3: 3.8558 | |||
| Sterimol/B4: 8.23031 | Sterimol/L: 13.1334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.433 | Positive charged surface: 317.308 | Negative charged surface: 179.125 | Volume: 268.75 | |||
| Hydrophobic surface: 222.178 | Hydrophilic surface: 274.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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