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| SMILES: | S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C17H29N3O6S/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t10-,11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.2933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.484 g/mol | logS: -2.00392 | SlogP: -2.6359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0817562 | Sterimol/B1: 2.2013 | Sterimol/B2: 2.90795 | Sterimol/B3: 5.91406 | |||
| Sterimol/B4: 7.75559 | Sterimol/L: 19.1413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.101 | Positive charged surface: 410.423 | Negative charged surface: 271.679 | Volume: 368.375 | |||
| Hydrophobic surface: 366.102 | Hydrophilic surface: 315.999 | |||||
| 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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