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| SMILES: | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C19H20N4O5S/c1-12-10-11-20-19(21-12)23-29(27,28)14-8-6-13(7-9-14)22-17(24)15-4-2-3-5-16(15)18(25)26/h2-3,6-11,15-16H,4-5H2,1H3,(H,22,24)(H,25,26)(H,20,21,23)/p-1/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=-31.2902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.45 g/mol | logS: -3.25455 | SlogP: 0.85662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167885 | Sterimol/B1: 2.58901 | Sterimol/B2: 2.72972 | Sterimol/B3: 5.68695 | |||
| Sterimol/B4: 7.18612 | Sterimol/L: 14.3735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.496 | Positive charged surface: 323.57 | Negative charged surface: 243.926 | Volume: 360.375 | |||
| Hydrophobic surface: 345.062 | Hydrophilic surface: 222.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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