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| SMILES: | S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)c1nc2cc(S(=O)([O-])=[NH])cc c2n1CCCC |
| InChI: | InChI=1/C27H30N4O4S2/c1-4-5-15-31-23-13-12-20(37(28,33)34)17-21(23)30-27(31)36-25(19-9-7-6-8-10-19)26(32)29-22-16-18(2)11-14-24(22)35-3/h6-14,16-17,25H,4-5,15H2,1-3H3,(H3,28,29,32,33,34)/p-1/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.2351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.685 g/mol | logS: -8.90556 | SlogP: 5.95902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104689 | Sterimol/B1: 2.52348 | Sterimol/B2: 4.50789 | Sterimol/B3: 5.31512 | |||
| Sterimol/B4: 12.1639 | Sterimol/L: 18.7301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 838.647 | Positive charged surface: 494.12 | Negative charged surface: 344.527 | Volume: 498.375 | |||
| Hydrophobic surface: 641.574 | Hydrophilic surface: 197.073 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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