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| SMILES: | S(CCC(NC(=O)CCCc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C17H22N2O3S/c1-23-10-9-15(17(21)22)19-16(20)8-4-5-12-11-18-14-7-3-2-6-13(12)14/h2-3,6-7,11,15,18H,4-5,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.4539 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.432 g/mol | logS: -3.41601 | SlogP: 1.47837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597421 | Sterimol/B1: 2.54684 | Sterimol/B2: 2.6139 | Sterimol/B3: 3.95091 | |||
| Sterimol/B4: 8.53346 | Sterimol/L: 16.6141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.193 | Positive charged surface: 357.509 | Negative charged surface: 259.482 | Volume: 321.75 | |||
| Hydrophobic surface: 416.008 | Hydrophilic surface: 205.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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