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| SMILES: | S(O)(=O)(=O)CCNC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C17H20N8O4S/c1-25(9-11-8-21-15-13(22-11)14(18)23-17(19)24-15)12-4-2-10(3-5-12)16(26)20-6-7-30(27,28)29/h2-5,8H,6-7,9H2,1H3,(H,20,26)(H,27,28,29)(H4,18,19,21,23,24) |
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Potential Energy Epot(MMFF94)=81.118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.465 g/mol | logS: -3.19367 | SlogP: -0.4611 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451425 | Sterimol/B1: 2.46589 | Sterimol/B2: 3.38631 | Sterimol/B3: 4.09538 | |||
| Sterimol/B4: 9.55931 | Sterimol/L: 19.7416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.214 | Positive charged surface: 444.147 | Negative charged surface: 241.068 | Volume: 366.25 | |||
| Hydrophobic surface: 288.186 | Hydrophilic surface: 397.028 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | 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: 1 | ||||
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Ions/Tautomers related molecules
