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| SMILES: | S1C=C(Nc2c1nc(nc2N)N)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O -] |
| InChI: | InChI=1/C19H21N7O5S/c20-15-14-17(26-19(21)25-15)32-8-11(23-14)7-22-10-3-1-9(2-4-10)16(29)24-12(18(30)31)5-6-13(27)28/h1-4,8,12,22-23H,5-7H2,(H,24,29)(H,27,28)(H,30,31)(H4,20,21,25,26)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.471 g/mol | logS: -3.99607 | SlogP: -1.5095 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374432 | Sterimol/B1: 2.34587 | Sterimol/B2: 4.65944 | Sterimol/B3: 5.75276 | |||
| Sterimol/B4: 5.86002 | Sterimol/L: 21.1489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.805 | Positive charged surface: 391.673 | Negative charged surface: 330.132 | Volume: 390.5 | |||
| Hydrophobic surface: 254.385 | Hydrophilic surface: 467.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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