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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccc([N+](= O)[O-])cc2S(=O)(=O)[O-])c1O |
| InChI: | InChI=1/C16H11N3O12S3/c20-16-14(34(29,30)31)6-8-5-10(32(23,24)25)2-3-11(8)15(16)18-17-12-4-1-9(19(21)22)7-13(12)33(26,27)28/h1-7,20H,(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-3/b18-17+ |
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Potential Energy Epot(MMFF94)=95.657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.447 g/mol | logS: -5.94861 | SlogP: 1.5813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0243085 | Sterimol/B1: 2.87267 | Sterimol/B2: 3.8152 | Sterimol/B3: 4.46506 | |||
| Sterimol/B4: 8.61008 | Sterimol/L: 16.8194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.552 | Positive charged surface: 139.883 | Negative charged surface: 498.608 | Volume: 358.25 | |||
| Hydrophobic surface: 233.729 | Hydrophilic surface: 415.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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