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| SMILES: | S(CC(=O)c1cc2NC(=O)COc2cc1)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC CC |
| InChI: | InChI=1/C21H22N4O5S2/c1-2-3-8-25-17-6-5-14(32(22,28)29)10-15(17)24-21(25)31-12-18(26)13-4-7-19-16(9-13)23-20(27)11-30-19/h4-7,9-10H,2-3,8,11-12H2,1H3,(H3,22,23,27,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=65.73 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.554 g/mol | logS: -7.11749 | SlogP: 3.3803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0227617 | Sterimol/B1: 2.44617 | Sterimol/B2: 2.6806 | Sterimol/B3: 3.94923 | |||
| Sterimol/B4: 12.6544 | Sterimol/L: 19.6563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.816 | Positive charged surface: 414.311 | Negative charged surface: 332.506 | Volume: 410 | |||
| Hydrophobic surface: 450.853 | Hydrophilic surface: 295.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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