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| SMILES: | S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(N)c2N=Nc1ccc(NC(=O)C) cc1 |
| InChI: | InChI=1/C18H16N4O7S2/c1-10(23)20-12-3-5-13(6-4-12)21-22-18-15(19)7-2-11-8-14(30(24,25)26)9-16(17(11)18)31(27,28)29/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+ |
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Potential Energy Epot(MMFF94)=115.923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.479 g/mol | logS: -5.18603 | SlogP: 2.1578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0378726 | Sterimol/B1: 2.74345 | Sterimol/B2: 3.71716 | Sterimol/B3: 4.45254 | |||
| Sterimol/B4: 7.09501 | Sterimol/L: 19.1633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.556 | Positive charged surface: 322.86 | Negative charged surface: 320.887 | Volume: 363.125 | |||
| Hydrophobic surface: 356.114 | Hydrophilic surface: 297.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
