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| SMILES: | Brc1ccc(S(=O)(=O)NCC(=O)NC(C(CC)C)C(=O)[O-])cc1 |
| InChI: | InChI=1/C14H19BrN2O5S/c1-3-9(2)13(14(19)20)17-12(18)8-16-23(21,22)11-6-4-10(15)5-7-11/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/p-1/t9-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.0606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.277 g/mol | logS: -3.98808 | SlogP: 0.0082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863096 | Sterimol/B1: 3.51974 | Sterimol/B2: 3.70106 | Sterimol/B3: 3.81022 | |||
| Sterimol/B4: 6.6561 | Sterimol/L: 17.1397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.835 | Positive charged surface: 277.492 | Negative charged surface: 330.343 | Volume: 321.625 | |||
| Hydrophobic surface: 376.735 | Hydrophilic surface: 231.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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