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| SMILES: | S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C |
| InChI: | InChI=1/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.7222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.498 g/mol | logS: -4.14095 | SlogP: 1.96019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.219388 | Sterimol/B1: 2.57005 | Sterimol/B2: 2.67894 | Sterimol/B3: 6.38738 | |||
| Sterimol/B4: 7.17771 | Sterimol/L: 15.2223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.902 | Positive charged surface: 376.143 | Negative charged surface: 233.759 | Volume: 380.375 | |||
| Hydrophobic surface: 447.909 | Hydrophilic surface: 161.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
