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| SMILES: | S(C(C(=O)NCc1cc2OCOc2cc1)C)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC CC |
| InChI: | InChI=1/C22H26N4O5S2/c1-3-4-9-26-18-7-6-16(33(23,28)29)11-17(18)25-22(26)32-14(2)21(27)24-12-15-5-8-19-20(10-15)31-13-30-19/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H3,23,24,27,28,29)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.2738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.597 g/mol | logS: -6.83971 | SlogP: 3.8665 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112522 | Sterimol/B1: 2.33325 | Sterimol/B2: 4.19877 | Sterimol/B3: 6.0743 | |||
| Sterimol/B4: 12.6398 | Sterimol/L: 18.8796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.766 | Positive charged surface: 460.958 | Negative charged surface: 326.808 | Volume: 434.375 | |||
| Hydrophobic surface: 510.581 | Hydrophilic surface: 277.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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