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| SMILES: | Sc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N |
| InChI: | InChI=1/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.5809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.31 g/mol | logS: -2.28538 | SlogP: -2.4316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205929 | Sterimol/B1: 2.85012 | Sterimol/B2: 3.7648 | Sterimol/B3: 5.02159 | |||
| Sterimol/B4: 7.81916 | Sterimol/L: 12.1628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.421 | Positive charged surface: 305.877 | Negative charged surface: 172.544 | Volume: 246.5 | |||
| Hydrophobic surface: 120.488 | Hydrophilic surface: 357.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.