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| SMILES: | Clc1nc(N)c2ncn(c2n1)C1OC(CO)C([O-])C1OS(=O)(=O)C |
| InChI: | InChI=1/C11H13ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18H,2H2,1H3,(H2,13,15,16)/q-1/t4-,6-,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.9478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.773 g/mol | logS: -2.9385 | SlogP: -0.809 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.196247 | Sterimol/B1: 2.5151 | Sterimol/B2: 3.85411 | Sterimol/B3: 5.87676 | |||
| Sterimol/B4: 8.19157 | Sterimol/L: 13.502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.278 | Positive charged surface: 269.007 | Negative charged surface: 266.271 | Volume: 284.875 | |||
| Hydrophobic surface: 264.084 | Hydrophilic surface: 271.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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