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| SMILES: | s1cc(nc1Nc1ccc(cc1)C)CSc1nc2cc(S(=O)([O-])=[NH])ccc2n1CCCC |
| InChI: | InChI=1/C22H24N5O2S3/c1-3-4-11-27-20-10-9-18(32(23,28)29)12-19(20)26-22(27)31-14-17-13-30-21(25-17)24-16-7-5-15(2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2-,23,24,25,28,29)/q-1 |
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Potential Energy Epot(MMFF94)=45.5901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.665 g/mol | logS: -8.10336 | SlogP: 6.14162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0302921 | Sterimol/B1: 2.48205 | Sterimol/B2: 3.80866 | Sterimol/B3: 4.1317 | |||
| Sterimol/B4: 11.9719 | Sterimol/L: 22.9657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.309 | Positive charged surface: 442.782 | Negative charged surface: 363.526 | Volume: 439.125 | |||
| Hydrophobic surface: 583.833 | Hydrophilic surface: 222.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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