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| SMILES: | s1cccc1C(N(C(=O)CNC(=O)c1sccc1)CCOC)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C21H27N3O4S2/c1-28-11-10-24(18(25)14-22-20(26)17-9-5-13-30-17)19(16-8-4-12-29-16)21(27)23-15-6-2-3-7-15/h4-5,8-9,12-13,15,19H,2-3,6-7,10-11,14H2,1H3,(H,22,26)(H,23,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.596 g/mol | logS: -4.24996 | SlogP: 2.91 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148442 | Sterimol/B1: 2.29334 | Sterimol/B2: 4.68608 | Sterimol/B3: 5.31223 | |||
| Sterimol/B4: 10.78 | Sterimol/L: 17.7162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.852 | Positive charged surface: 464.803 | Negative charged surface: 259.049 | Volume: 416.875 | |||
| Hydrophobic surface: 647.472 | Hydrophilic surface: 76.38 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.