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| SMILES: | [S+](CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(C)C |
| InChI: | InChI=1/C12H17N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.366 g/mol | logS: -2.09824 | SlogP: -0.5607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118628 | Sterimol/B1: 3.09481 | Sterimol/B2: 3.84211 | Sterimol/B3: 4.01613 | |||
| Sterimol/B4: 7.59129 | Sterimol/L: 14.5246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.726 | Positive charged surface: 356.348 | Negative charged surface: 156.378 | Volume: 273.75 | |||
| Hydrophobic surface: 219.774 | Hydrophilic surface: 292.952 | |||||
| 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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