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| SMILES: | S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc2c(-c3c(cc(S(=O)(=O)NC(C(C) C)C(=O)[O-])cc3)C2=O)cc1 |
| InChI: | InChI=1/C23H26N2O9S2/c1-11(2)19(22(27)28)24-35(31,32)13-5-7-15-16-8-6-14(10-18(16)21(26)17(15)9-13)36(33,34)25-20(12(3)4)23(29)30/h5-12,19-20,24-25H,1-4H3,(H,27,28)(H,29,30)/p-2/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.8282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.582 g/mol | logS: -5.88861 | SlogP: -0.9964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0795505 | Sterimol/B1: 3.80896 | Sterimol/B2: 3.88387 | Sterimol/B3: 5.10911 | |||
| Sterimol/B4: 6.89141 | Sterimol/L: 19.4243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.099 | Positive charged surface: 336.181 | Negative charged surface: 392.129 | Volume: 448.5 | |||
| Hydrophobic surface: 345.959 | Hydrophilic surface: 389.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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