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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1ccc(cc1)C(=O)NCc1ccc(S(=O)(=O )N)cc1 |
| InChI: | InChI=1/C22H22N4O6S2/c23-33(29,30)19-9-1-15(2-10-19)13-25-21(27)17-5-7-18(8-6-17)22(28)26-14-16-3-11-20(12-4-16)34(24,31)32/h1-12H,13-14H2,(H,25,27)(H,26,28)(H2,23,29,30)(H2,24,31,32) |
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Potential Energy Epot(MMFF94)=27.7359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.572 g/mol | logS: -5.66616 | SlogP: 1.3742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329592 | Sterimol/B1: 2.42069 | Sterimol/B2: 4.81567 | Sterimol/B3: 5.98736 | |||
| Sterimol/B4: 6.8684 | Sterimol/L: 21.2325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.768 | Positive charged surface: 406.614 | Negative charged surface: 391.155 | Volume: 428.25 | |||
| Hydrophobic surface: 439.427 | Hydrophilic surface: 358.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
