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| SMILES: | Brc1ccc(SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1 |
| InChI: | InChI=1/C16H20BrN3O6S/c17-9-1-3-10(4-2-9)27-8-12(15(24)19-7-14(22)23)20-13(21)6-5-11(18)16(25)26/h1-4,11-12H,5-8,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.0137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.313 g/mol | logS: -4.10505 | SlogP: -2.9673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556125 | Sterimol/B1: 3.01779 | Sterimol/B2: 3.41683 | Sterimol/B3: 3.71499 | |||
| Sterimol/B4: 11.8459 | Sterimol/L: 18.914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.827 | Positive charged surface: 339.058 | Negative charged surface: 365.769 | Volume: 367 | |||
| Hydrophobic surface: 367.647 | Hydrophilic surface: 337.18 | |||||
| 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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