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| SMILES: | SCC(NC(=O)CCCc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=34.04 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.378 g/mol | logS: -3.21082 | SlogP: 0.65507 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0481569 | Sterimol/B1: 2.60612 | Sterimol/B2: 2.6374 | Sterimol/B3: 4.24536 | |||
| Sterimol/B4: 6.83138 | Sterimol/L: 17.0193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.29 | Positive charged surface: 299.819 | Negative charged surface: 245.91 | Volume: 284.125 | |||
| Hydrophobic surface: 330.151 | Hydrophilic surface: 220.139 | |||||
| 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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