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| SMILES: | SCC(=O)C(NC(=O)C(NC(=O)C([NH3+])C(C)C)CC(C)C)CCCC[NH3+] |
| InChI: | InChI=1/C18H36N4O3S/c1-11(2)9-14(22-18(25)16(20)12(3)4)17(24)21-13(15(23)10-26)7-5-6-8-19/h11-14,16,26H,5-10,19-20H2,1-4H3,(H,21,24)(H,22,25)/p+2/t13-,14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.593 g/mol | logS: -3.48491 | SlogP: -0.8203 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.181536 | Sterimol/B1: 2.76373 | Sterimol/B2: 3.54363 | Sterimol/B3: 7.45123 | |||
| Sterimol/B4: 8.49513 | Sterimol/L: 18.1487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.898 | Positive charged surface: 549.466 | Negative charged surface: 183.432 | Volume: 406.25 | |||
| Hydrophobic surface: 399.312 | Hydrophilic surface: 333.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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