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| SMILES: | S(Cc1nc(ccc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C17H19N6O4S/c1-8-3-2-4-9(20-8)6-28-15-11-14(21-17(18)22-15)23(7-19-11)16-13(26)12(25)10(5-24)27-16/h2-4,7,10,12-13,16,24-25H,5-6H2,1H3,(H2,18,21,22)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.7905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.443 g/mol | logS: -3.63341 | SlogP: 0.81582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515425 | Sterimol/B1: 2.43344 | Sterimol/B2: 2.60184 | Sterimol/B3: 4.87901 | |||
| Sterimol/B4: 8.00463 | Sterimol/L: 18.9058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.676 | Positive charged surface: 433.098 | Negative charged surface: 226.579 | Volume: 349.375 | |||
| Hydrophobic surface: 380.651 | Hydrophilic surface: 279.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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