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| SMILES: | Clc1c2c(sc1C(=O)NCC(OC(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)=O )cccc2 |
| InChI: | InChI=1/C20H18ClN3O6S2/c1-11(19(26)24-12-6-8-13(9-7-12)32(22,28)29)30-16(25)10-23-20(27)18-17(21)14-4-2-3-5-15(14)31-18/h2-9,11H,10H2,1H3,(H4,22,23,24,26,27,28,29)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.956 g/mol | logS: -6.90146 | SlogP: 2.8265 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0219645 | Sterimol/B1: 2.21215 | Sterimol/B2: 3.54774 | Sterimol/B3: 5.99195 | |||
| Sterimol/B4: 6.05787 | Sterimol/L: 25.0675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.756 | Positive charged surface: 327.253 | Negative charged surface: 414.842 | Volume: 408.25 | |||
| Hydrophobic surface: 508.23 | Hydrophilic surface: 239.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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