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| SMILES: | S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc 1 |
| InChI: | InChI=1/C18H21N3O5S2/c19-27(23,24)16-8-6-14(7-9-16)13-20-18(22)15-4-3-5-17(12-15)28(25,26)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H3,19,20,22,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=31.1355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.506 g/mol | logS: -4.01585 | SlogP: 1.6391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601305 | Sterimol/B1: 2.49528 | Sterimol/B2: 3.94371 | Sterimol/B3: 4.51518 | |||
| Sterimol/B4: 6.29937 | Sterimol/L: 20.0173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.506 | Positive charged surface: 346.704 | Negative charged surface: 317.801 | Volume: 362.25 | |||
| Hydrophobic surface: 443.009 | Hydrophilic surface: 221.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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