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| SMILES: | s1c2c(nc1-c1ccccc1C(OCC(=O)NC1CCCC(C)C1C)=O)cccc2 |
| InChI: | InChI=1/C24H26N2O3S/c1-15-8-7-12-19(16(15)2)25-22(27)14-29-24(28)18-10-4-3-9-17(18)23-26-20-11-5-6-13-21(20)30-23/h3-6,9-11,13,15-16,19H,7-8,12,14H2,1-2H3,(H,25,27)/t15-,16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -7.49808 | SlogP: 5.061 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420704 | Sterimol/B1: 2.53675 | Sterimol/B2: 5.39067 | Sterimol/B3: 5.47486 | |||
| Sterimol/B4: 8.0947 | Sterimol/L: 18.4141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.088 | Positive charged surface: 442.039 | Negative charged surface: 273.049 | Volume: 404.125 | |||
| Hydrophobic surface: 605.144 | Hydrophilic surface: 109.944 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.