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| SMILES: | S(CC(=O)c1ccccc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[ O-] |
| InChI: | InChI=1/C18H23N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.454 g/mol | logS: -3.29005 | SlogP: -3.906 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447906 | Sterimol/B1: 3.48884 | Sterimol/B2: 3.50449 | Sterimol/B3: 4.00455 | |||
| Sterimol/B4: 11.8406 | Sterimol/L: 19.0993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.852 | Positive charged surface: 411.854 | Negative charged surface: 317.999 | Volume: 377 | |||
| Hydrophobic surface: 359.379 | Hydrophilic surface: 370.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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