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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=O)\C=C(\O)/Nc2ccc(S(=O)(=O)N)cc2)cc1 |
| InChI: | InChI=1/C15H16N4O6S2/c16-26(22,23)12-5-1-10(2-6-12)18-14(20)9-15(21)19-11-3-7-13(8-4-11)27(17,24)25/h1-9,18,20H,(H,19,21)(H2,16,22,23)(H2,17,24,25)/b14-9+ |
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Potential Energy Epot(MMFF94)=36.2775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.447 g/mol | logS: -3.86685 | SlogP: 0.4314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449909 | Sterimol/B1: 2.4065 | Sterimol/B2: 4.96533 | Sterimol/B3: 5.35125 | |||
| Sterimol/B4: 6.05576 | Sterimol/L: 18.2902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.991 | Positive charged surface: 326.614 | Negative charged surface: 306.377 | Volume: 326.75 | |||
| Hydrophobic surface: 280.426 | Hydrophilic surface: 352.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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