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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)CN2C(=O)C(NC2=O)CCc2ccccc2)cc1 |
| InChI: | InChI=1/C19H20N4O5S/c20-29(27,28)15-9-7-14(8-10-15)21-17(24)12-23-18(25)16(22-19(23)26)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11-12H2,(H,21,24)(H,22,26)(H2,20,27,28)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.5803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.458 g/mol | logS: -4.28867 | SlogP: 0.82567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0398633 | Sterimol/B1: 2.89019 | Sterimol/B2: 4.08382 | Sterimol/B3: 4.59661 | |||
| Sterimol/B4: 4.94048 | Sterimol/L: 22.5178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.553 | Positive charged surface: 377.057 | Negative charged surface: 307.496 | Volume: 362.5 | |||
| Hydrophobic surface: 408.683 | Hydrophilic surface: 275.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
