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| SMILES: | S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C18H31N3O6S/c1-28-9-8-13(19)17(25)20-10-11-2-4-12(5-3-11)16(24)21-14(18(26)27)6-7-15(22)23/h11-14H,2-10,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/p-2/t11-,12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.7521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.511 g/mol | logS: -2.20569 | SlogP: -2.2458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566121 | Sterimol/B1: 3.57479 | Sterimol/B2: 4.29122 | Sterimol/B3: 4.64557 | |||
| Sterimol/B4: 8.59138 | Sterimol/L: 20.4731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.481 | Positive charged surface: 439.213 | Negative charged surface: 277.268 | Volume: 388.125 | |||
| Hydrophobic surface: 379.287 | Hydrophilic surface: 337.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| 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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