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| SMILES: | S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1N=Nc1nc(C)c(O)c(C=O)c1 COP(=O)([O-])[O-] |
| InChI: | InChI=1/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-16+ |
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Potential Energy Epot(MMFF94)=42.4455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.349 g/mol | logS: -2.23317 | SlogP: -1.32678 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0260222 | Sterimol/B1: 2.06374 | Sterimol/B2: 3.26 | Sterimol/B3: 3.38799 | |||
| Sterimol/B4: 10.2622 | Sterimol/L: 16.5157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.727 | Positive charged surface: 202.219 | Negative charged surface: 445.508 | Volume: 350.125 | |||
| Hydrophobic surface: 214.262 | Hydrophilic surface: 433.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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