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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)Nc1cc c(O)cc1 |
| InChI: | InChI=1/C18H24N4O8S/c19-12(18(29)30)5-6-14(24)22-13(17(28)20-7-16(26)27)8-31-9-15(25)21-10-1-3-11(23)4-2-10/h1-4,12-13,23H,5-9,19H2,(H,20,28)(H,21,25)(H,22,24)(H,26,27)(H,29,30)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.468 g/mol | logS: -2.82528 | SlogP: -4.4446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0611775 | Sterimol/B1: 2.99807 | Sterimol/B2: 4.83228 | Sterimol/B3: 6.83023 | |||
| Sterimol/B4: 9.33199 | Sterimol/L: 18.104 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.058 | Positive charged surface: 439.781 | Negative charged surface: 333.277 | Volume: 395.5 | |||
| Hydrophobic surface: 338.363 | Hydrophilic surface: 434.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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