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| SMILES: | S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C22H26N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,25)(H,26,27)/p-1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.2876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.517 g/mol | logS: -4.6205 | SlogP: 2.2685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606727 | Sterimol/B1: 2.89317 | Sterimol/B2: 3.60505 | Sterimol/B3: 5.60396 | |||
| Sterimol/B4: 6.16729 | Sterimol/L: 19.6019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.682 | Positive charged surface: 401.067 | Negative charged surface: 275.615 | Volume: 398.125 | |||
| Hydrophobic surface: 529.174 | Hydrophilic surface: 147.508 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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