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| SMILES: | S(Cc1ccccc1)C1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C17H18N5O3S/c18-15-12-16(20-8-19-15)22(9-21-12)17-13(24)14(11(6-23)25-17)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)/q-1/t11-,13+,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.4462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.429 g/mol | logS: -3.99652 | SlogP: 1.7612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719808 | Sterimol/B1: 2.36235 | Sterimol/B2: 3.94162 | Sterimol/B3: 4.09453 | |||
| Sterimol/B4: 6.43459 | Sterimol/L: 19.2778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.261 | Positive charged surface: 386.987 | Negative charged surface: 232.275 | Volume: 331 | |||
| Hydrophobic surface: 346.795 | Hydrophilic surface: 272.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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