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| SMILES: | S1C2N(C(=O)C2(OC)NC(=O)CCCC([NH3+])C(=O)[O-])C(C(=O)[O-])=C( C1)COC(=O)N |
| InChI: | InChI=1/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-1/t8-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.5002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.429 g/mol | logS: -2.59993 | SlogP: -5.0096 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115233 | Sterimol/B1: 2.44269 | Sterimol/B2: 3.53314 | Sterimol/B3: 5.32738 | |||
| Sterimol/B4: 10.9754 | Sterimol/L: 16.3644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.252 | Positive charged surface: 390.996 | Negative charged surface: 272.084 | Volume: 367.875 | |||
| Hydrophobic surface: 234.752 | Hydrophilic surface: 444.5 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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