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| SMILES: | s1cccc1C(=O)N1CCCC1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C18H21N3O4S2/c19-27(24,25)14-7-5-13(6-8-14)9-10-20-17(22)15-3-1-11-21(15)18(23)16-4-2-12-26-16/h2,4-8,12,15H,1,3,9-11H2,(H3,19,20,22,24,25)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.5425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.507 g/mol | logS: -4.03701 | SlogP: 1.68317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395501 | Sterimol/B1: 2.097 | Sterimol/B2: 3.32751 | Sterimol/B3: 3.88356 | |||
| Sterimol/B4: 7.98578 | Sterimol/L: 19.8769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.677 | Positive charged surface: 346.817 | Negative charged surface: 320.86 | Volume: 358.875 | |||
| Hydrophobic surface: 496.342 | Hydrophilic surface: 171.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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