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| SMILES: | S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC |
| InChI: | InChI=1/C21H23N3O5S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)27)20(26)23-15-10-5-7-12-17(15)30(22,28)29/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,23,26)(H2,22,28,29) |
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Potential Energy Epot(MMFF94)=71.0064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.497 g/mol | logS: -5.57533 | SlogP: 2.7786 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283903 | Sterimol/B1: 2.64343 | Sterimol/B2: 3.56514 | Sterimol/B3: 3.86051 | |||
| Sterimol/B4: 9.30043 | Sterimol/L: 18.2972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.764 | Positive charged surface: 388.634 | Negative charged surface: 279.13 | Volume: 385.125 | |||
| Hydrophobic surface: 472.879 | Hydrophilic surface: 194.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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
