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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)cc1 |
| InChI: | InChI=1/C19H20N4O4S/c1-12(24)22-18(10-13-11-21-17-5-3-2-4-16(13)17)19(25)23-14-6-8-15(9-7-14)28(20,26)27/h2-9,11,18,21H,10H2,1H3,(H,22,24)(H,23,25)(H2,20,26,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.3071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.459 g/mol | logS: -4.11278 | SlogP: 1.50117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0371154 | Sterimol/B1: 2.08381 | Sterimol/B2: 2.50988 | Sterimol/B3: 3.76288 | |||
| Sterimol/B4: 10.1619 | Sterimol/L: 18.6548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.938 | Positive charged surface: 362.617 | Negative charged surface: 276.121 | Volume: 358.375 | |||
| Hydrophobic surface: 407.675 | Hydrophilic surface: 234.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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
