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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1n[nH]c(c1)-c1cc(ccc1O)C |
| InChI: | InChI=1/C19H20N4O4S/c1-12-2-7-18(24)15(10-12)16-11-17(23-22-16)19(25)21-9-8-13-3-5-14(6-4-13)28(20,26)27/h2-7,10-11,24H,8-9H2,1H3,(H,21,25)(H,22,23)(H2,20,26,27) |
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Potential Energy Epot(MMFF94)=58.1037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.459 g/mol | logS: -4.6831 | SlogP: 1.71059 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0202781 | Sterimol/B1: 2.31199 | Sterimol/B2: 3.63181 | Sterimol/B3: 3.67644 | |||
| Sterimol/B4: 6.08954 | Sterimol/L: 23.0356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.46 | Positive charged surface: 396.078 | Negative charged surface: 290.382 | Volume: 357.125 | |||
| Hydrophobic surface: 401.696 | Hydrophilic surface: 284.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
