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| SMILES: | S(CC(=O)NCc1occc1)C=1NC(=O)c2c(n(nc2)-c2ccc(S(=O)(=O)N)cc2)N =1 |
| InChI: | InChI=1/C18H16N6O5S2/c19-31(27,28)13-5-3-11(4-6-13)24-16-14(9-21-24)17(26)23-18(22-16)30-10-15(25)20-8-12-2-1-7-29-12/h1-7,9H,8,10H2,(H,20,25)(H2,19,27,28)(H,22,23,26) |
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Potential Energy Epot(MMFF94)=43.2464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.495 g/mol | logS: -5.62311 | SlogP: 1.1596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435855 | Sterimol/B1: 3.04261 | Sterimol/B2: 3.59379 | Sterimol/B3: 6.9446 | |||
| Sterimol/B4: 7.18282 | Sterimol/L: 16.726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.523 | Positive charged surface: 348.914 | Negative charged surface: 346.608 | Volume: 374.625 | |||
| Hydrophobic surface: 364.921 | Hydrophilic surface: 330.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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