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| SMILES: | S(CC(=O)N1CCC(OCC#C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(=O)[O-] |
| InChI: | InChI=1/C22H27N3O6S/c1-2-10-31-16-8-9-25(19(26)13-32-14-20(27)28)18(12-16)22(30)24-17(21(23)29)11-15-6-4-3-5-7-15/h1,3-7,16-18H,8-14H2,(H2,23,29)(H,24,30)(H,27,28)/p-1/t16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.1561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.531 g/mol | logS: -4.79946 | SlogP: -1.30832 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959889 | Sterimol/B1: 2.34846 | Sterimol/B2: 3.41438 | Sterimol/B3: 4.56839 | |||
| Sterimol/B4: 14.0546 | Sterimol/L: 17.4868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.74 | Positive charged surface: 407.324 | Negative charged surface: 344.415 | Volume: 424.375 | |||
| Hydrophobic surface: 485.097 | Hydrophilic surface: 266.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 0 | ||||
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