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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCN(CC1)C(OCC)=O)c1cccnc1 |
| InChI: | InChI=1/C19H28N4O5S/c1-2-28-19(25)22-11-7-16(8-12-22)21-18(24)15-5-4-10-23(14-15)29(26,27)17-6-3-9-20-13-17/h3,6,9,13,15-16H,2,4-5,7-8,10-12,14H2,1H3,(H,21,24)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=9.47561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.522 g/mol | logS: -1.54472 | SlogP: 1.2194 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0444425 | Sterimol/B1: 2.93792 | Sterimol/B2: 3.2626 | Sterimol/B3: 5.35747 | |||
| Sterimol/B4: 7.4937 | Sterimol/L: 21.1237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.563 | Positive charged surface: 512.113 | Negative charged surface: 186.451 | Volume: 386.75 | |||
| Hydrophobic surface: 540.027 | Hydrophilic surface: 158.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.