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| SMILES: | S(Cc1ccccc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.8215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.444 g/mol | logS: -2.9587 | SlogP: -3.3223 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.077138 | Sterimol/B1: 2.54165 | Sterimol/B2: 3.744 | Sterimol/B3: 3.8637 | |||
| Sterimol/B4: 12.4751 | Sterimol/L: 17.3466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.177 | Positive charged surface: 400.241 | Negative charged surface: 298.936 | Volume: 355.75 | |||
| Hydrophobic surface: 359.435 | Hydrophilic surface: 339.742 | |||||
| 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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