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| SMILES: | S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(=O)[O-])c1ccccc1)C |
| InChI: | InChI=1/C21H31N3O4S/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t14-,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.7384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.554 g/mol | logS: -3.63361 | SlogP: 0.6923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0432009 | Sterimol/B1: 2.67769 | Sterimol/B2: 3.60987 | Sterimol/B3: 4.42557 | |||
| Sterimol/B4: 8.53483 | Sterimol/L: 21.856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.328 | Positive charged surface: 467.15 | Negative charged surface: 271.178 | Volume: 409.75 | |||
| Hydrophobic surface: 508.709 | Hydrophilic surface: 229.619 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 1 | ||||
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