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| SMILES: | S(=O)(=O)([O-])c1ccc(N2N=C(C(=O)[O-])\C(=C\C=C\c3c(nn(c3O)-c 3ccc(S(=O)(=O)[O-])cc3)C(=O)[O-])\C2=O)cc1 |
| InChI: | InChI=1/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-4/b2-1+,17-3- |
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Potential Energy Epot(MMFF94)=186.498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 600.497 g/mol | logS: -6.2559 | SlogP: -2.1581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369422 | Sterimol/B1: 4.10347 | Sterimol/B2: 4.77162 | Sterimol/B3: 6.68491 | |||
| Sterimol/B4: 6.73816 | Sterimol/L: 22.3879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.375 | Positive charged surface: 253.008 | Negative charged surface: 570.367 | Volume: 450 | |||
| Hydrophobic surface: 334.072 | Hydrophilic surface: 489.303 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 10 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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