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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NNC(=O)COc1ccccc1-c1ccccc1 |
| InChI: | InChI=1/C26H27N3O5S/c30-25(19-34-24-15-6-5-14-23(24)20-10-3-1-4-11-20)27-28-26(31)21-12-9-13-22(18-21)35(32,33)29-16-7-2-8-17-29/h1,3-6,9-15,18H,2,7-8,16-17,19H2,(H,27,30)(H,28,31) |
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Potential Energy Epot(MMFF94)=115.363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.584 g/mol | logS: -6.75431 | SlogP: 3.3682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0273074 | Sterimol/B1: 2.55626 | Sterimol/B2: 3.27335 | Sterimol/B3: 4.89691 | |||
| Sterimol/B4: 9.52566 | Sterimol/L: 22.1421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.097 | Positive charged surface: 472.583 | Negative charged surface: 326.729 | Volume: 456.25 | |||
| Hydrophobic surface: 649.899 | Hydrophilic surface: 154.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.