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| SMILES: | S1C2N(C(=O)C2NC(=O)C(NC(=O)N2CCNC2=O)c2ccccc2)C(C(=O)[O-])=C (C1)C |
| InChI: | InChI=1/C20H21N5O6S/c1-10-9-32-17-13(16(27)25(17)14(10)18(28)29)22-15(26)12(11-5-3-2-4-6-11)23-20(31)24-8-7-21-19(24)30/h2-6,12-13,17H,7-9H2,1H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t12-,13+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.9378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.475 g/mol | logS: -3.89766 | SlogP: -1.0182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948065 | Sterimol/B1: 3.59428 | Sterimol/B2: 4.359 | Sterimol/B3: 5.16955 | |||
| Sterimol/B4: 6.69111 | Sterimol/L: 18.8678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.926 | Positive charged surface: 370.64 | Negative charged surface: 302.295 | Volume: 395.375 | |||
| Hydrophobic surface: 401.935 | Hydrophilic surface: 304.991 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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