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| SMILES: | S1C2N(C(=O)C2NC(=O)C(S(=O)(=O)[O-])c2ccccc2)C(C(O)=O)=C(C1)C N1C=CC(=C[CH-]1)C(=O)N |
| InChI: | InChI=1/C22H21N4O8S2/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,(H2,23,27)(H,24,28)(H,30,31)(H,32,33,34)/q-1/p-1/t15-,17+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.8469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.554 g/mol | logS: -4.53156 | SlogP: -0.49021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558508 | Sterimol/B1: 4.49667 | Sterimol/B2: 4.50338 | Sterimol/B3: 5.00749 | |||
| Sterimol/B4: 5.60403 | Sterimol/L: 22.9621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.922 | Positive charged surface: 329.437 | Negative charged surface: 407.617 | Volume: 436.5 | |||
| Hydrophobic surface: 335.338 | Hydrophilic surface: 426.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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