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| SMILES: | S1C2N(C(=O)C2NC(=O)C(S(=O)(=O)[O-])c2ccccc2)C(C(=O)[O-])=C(C 1)C[n+]1ccc(cc1)C(=O)N |
| InChI: | InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1/t15-,17+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.6741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.546 g/mol | logS: -4.35514 | SlogP: -1.8747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528215 | Sterimol/B1: 3.15419 | Sterimol/B2: 3.62119 | Sterimol/B3: 5.19698 | |||
| Sterimol/B4: 5.58119 | Sterimol/L: 22.6821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.422 | Positive charged surface: 344.524 | Negative charged surface: 372.816 | Volume: 433.25 | |||
| Hydrophobic surface: 350.048 | Hydrophilic surface: 400.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 5 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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