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| SMILES: | S(OC1C(O)C=C(OC1OC(C([O-])C(NC(=O)CC)C=O)C(O)COS(=O)(=O)[O-] )C(=O)[O-])(=O)(=O)[O-] |
| InChI: | InChI=1/C15H22NO17S2/c1-2-10(20)16-6(4-17)11(21)12(8(19)5-30-34(24,25)26)32-15-13(33-35(27,28)29)7(18)3-9(31-15)14(22)23/h3-4,6-8,11-13,15,18-19H,2,5H2,1H3,(H,16,20)(H,22,23)(H,24,25,26)(H,27,28,29)/q-1/p-3/t6-,7+,8+,11-,12+,13+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.7262 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.439 g/mol | logS: -1.18268 | SlogP: -5.7015 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.192284 | Sterimol/B1: 5.05869 | Sterimol/B2: 5.46588 | Sterimol/B3: 5.97178 | |||
| Sterimol/B4: 6.95671 | Sterimol/L: 16.3875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.548 | Positive charged surface: 279.352 | Negative charged surface: 453.196 | Volume: 393.75 | |||
| Hydrophobic surface: 200.826 | Hydrophilic surface: 531.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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