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| SMILES: | S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N)CC(=O)[O-] |
| InChI: | InChI=1/C20H25N3O7S/c21-19(29)14(6-11-4-2-1-3-5-11)23-20(30)12-7-13(18(28)15(24)8-12)22-16(25)9-31-10-17(26)27/h1-5,7,13-15,18,24,28H,6,8-10H2,(H2,21,29)(H,22,25)(H,23,30)(H,26,27)/p-1/t13-,14-,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.6192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.492 g/mol | logS: -3.43287 | SlogP: -2.78103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171095 | Sterimol/B1: 2.45232 | Sterimol/B2: 4.01743 | Sterimol/B3: 5.21636 | |||
| Sterimol/B4: 9.35466 | Sterimol/L: 17.5093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.28 | Positive charged surface: 395.007 | Negative charged surface: 321.273 | Volume: 399.5 | |||
| Hydrophobic surface: 361.089 | Hydrophilic surface: 355.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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