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| SMILES: | S(CC(=O)c1ccc(N)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(= O)[O-] |
| InChI: | InChI=1/C18H24N4O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,19-20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-1/t12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9972 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.469 g/mol | logS: -3.01093 | SlogP: -4.3238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.041523 | Sterimol/B1: 3.24215 | Sterimol/B2: 3.83441 | Sterimol/B3: 4.02377 | |||
| Sterimol/B4: 12.1891 | Sterimol/L: 19.622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.995 | Positive charged surface: 441.09 | Negative charged surface: 312.906 | Volume: 387.625 | |||
| Hydrophobic surface: 322.879 | Hydrophilic surface: 431.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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