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| SMILES: | Brc1ccc(cc1)CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.2535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.34 g/mol | logS: -4.04909 | SlogP: -2.5598 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756361 | Sterimol/B1: 2.89626 | Sterimol/B2: 4.7425 | Sterimol/B3: 5.56009 | |||
| Sterimol/B4: 10.3626 | Sterimol/L: 18.6326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.786 | Positive charged surface: 377.549 | Negative charged surface: 365.238 | Volume: 384.125 | |||
| Hydrophobic surface: 403.498 | Hydrophilic surface: 339.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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