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| SMILES: | S1C(SC1=C(C(=O)N)C(=O)[O-])C(=O)NC1(OC)C2SCC(CSc3nnnn3C)=C(N 2C1=O)C(=O)[O-] |
| InChI: | InChI=1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.6492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 573.612 g/mol | logS: -6.483 | SlogP: -3.7077 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0732683 | Sterimol/B1: 2.34842 | Sterimol/B2: 4.20551 | Sterimol/B3: 4.625 | |||
| Sterimol/B4: 6.67651 | Sterimol/L: 19.4476 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.028 | Positive charged surface: 255.739 | Negative charged surface: 372.179 | Volume: 436 | |||
| Hydrophobic surface: 228.567 | Hydrophilic surface: 470.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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