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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COC(=O)c2ccccc2)C(O)C1[O-] |
| InChI: | InChI=1/C17H15N4O5S/c22-12-10(6-25-17(24)9-4-2-1-3-5-9)26-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)27/h1-5,7-8,10,12-13,16,22H,6H2,(H,18,19,27)/q-1/t10-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.25 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.396 g/mol | logS: -4.31814 | SlogP: 1.0223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031828 | Sterimol/B1: 2.8578 | Sterimol/B2: 4.13108 | Sterimol/B3: 4.64314 | |||
| Sterimol/B4: 7.35672 | Sterimol/L: 17.7391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.815 | Positive charged surface: 338.361 | Negative charged surface: 276.455 | Volume: 328.625 | |||
| Hydrophobic surface: 347.871 | Hydrophilic surface: 266.944 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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