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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CC[NH3+] |
| InChI: | InChI=1/C12H17N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,1-3,13H2,(H2,14,15,16)/q-1/p+1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.381 g/mol | logS: -1.89559 | SlogP: -1.4635 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780731 | Sterimol/B1: 2.3121 | Sterimol/B2: 4.33668 | Sterimol/B3: 5.5206 | |||
| Sterimol/B4: 6.1497 | Sterimol/L: 16.1876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.826 | Positive charged surface: 417.43 | Negative charged surface: 142.396 | Volume: 284.125 | |||
| Hydrophobic surface: 210.396 | Hydrophilic surface: 349.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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