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| SMILES: | S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C10H12N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-17H,1H2,(H3,11,13,14,20)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.4446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.303 g/mol | logS: -1.99046 | SlogP: -1.7468 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110002 | Sterimol/B1: 3.83238 | Sterimol/B2: 3.83503 | Sterimol/B3: 3.9609 | |||
| Sterimol/B4: 6.45865 | Sterimol/L: 13.2838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.224 | Positive charged surface: 281.137 | Negative charged surface: 192.086 | Volume: 238.875 | |||
| Hydrophobic surface: 145.179 | Hydrophilic surface: 328.045 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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