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| SMILES: | [S+](CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(CCC[NH3+])C |
| InChI: | InChI=1/C14H22N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21H,2-5,15H2,1H3,(H2,16,17,18)/p+1/t8-,10-,11-,14-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.2588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.443 g/mol | logS: -1.96698 | SlogP: -1.5585 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779325 | Sterimol/B1: 2.732 | Sterimol/B2: 3.68717 | Sterimol/B3: 5.38415 | |||
| Sterimol/B4: 7.29893 | Sterimol/L: 17.1286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.743 | Positive charged surface: 462.974 | Negative charged surface: 139.77 | Volume: 321 | |||
| Hydrophobic surface: 254.502 | Hydrophilic surface: 348.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 2 | |||
| 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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