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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(CCC([NH3+])C(=O)[O-])=[ CH]C |
| InChI: | InChI=1/C16H23N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h2,6-9,11-12,15,23H,3-5,17H2,1H3,(H,25,26)(H2,18,19,20)/q-1/t8-,9+,11-,12-,15+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.463 g/mol | logS: -2.21217 | SlogP: -2.88811 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129002 | Sterimol/B1: 2.24484 | Sterimol/B2: 2.54445 | Sterimol/B3: 6.29 | |||
| Sterimol/B4: 9.28885 | Sterimol/L: 16.6673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.853 | Positive charged surface: 433.821 | Negative charged surface: 213.033 | Volume: 359.375 | |||
| Hydrophobic surface: 268.857 | Hydrophilic surface: 377.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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