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| SMILES: | s1c2N=C(NC(=O)c2c(C)c1C)CSCC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H23N3O2S2/c1-12-13(2)28-21-19(12)20(26)23-17(24-21)10-27-11-18(25)22-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,16H,5,7,9-11H2,1-2H3,(H,22,25)(H,23,24,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.9062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.566 g/mol | logS: -6.46353 | SlogP: 4.16081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426442 | Sterimol/B1: 3.5815 | Sterimol/B2: 4.15399 | Sterimol/B3: 4.31475 | |||
| Sterimol/B4: 5.06474 | Sterimol/L: 20.0747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.621 | Positive charged surface: 422.705 | Negative charged surface: 268.916 | Volume: 380.125 | |||
| Hydrophobic surface: 553.84 | Hydrophilic surface: 137.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.