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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N=Nc2c(O)c3cc(NC(=O)C)c(S(=O)(=O)[O- ])cc3cc2S(=O)(=O)[O-])cc1 |
| InChI: | InChI=1/C18H16N4O10S3/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26/h2-8H,1H3,(H6,19,20,21,22,23,24,25,26,27,28,29,30,31,32)/p-3 |
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Potential Energy Epot(MMFF94)=70.9237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.518 g/mol | logS: -5.49724 | SlogP: 1.699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0191139 | Sterimol/B1: 2.56025 | Sterimol/B2: 3.36555 | Sterimol/B3: 3.97106 | |||
| Sterimol/B4: 9.53059 | Sterimol/L: 19.6663 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.58 | Positive charged surface: 229.914 | Negative charged surface: 466.285 | Volume: 392.25 | |||
| Hydrophobic surface: 335.659 | Hydrophilic surface: 370.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 9 | 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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