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| SMILES: | s1cccc1S(=O)(=O)NCCCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C16H21N3O5S3/c17-26(21,22)14-7-5-13(6-8-14)9-11-18-15(20)3-1-10-19-27(23,24)16-4-2-12-25-16/h2,4-8,12,19H,1,3,9-11H2,(H3,17,18,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=13.0909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.55 g/mol | logS: -3.5245 | SlogP: 1.13707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0206357 | Sterimol/B1: 2.64073 | Sterimol/B2: 3.60906 | Sterimol/B3: 5.02257 | |||
| Sterimol/B4: 5.33036 | Sterimol/L: 23.2443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.593 | Positive charged surface: 341.764 | Negative charged surface: 357.829 | Volume: 362.125 | |||
| Hydrophobic surface: 455.308 | Hydrophilic surface: 244.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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