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| SMILES: | SC(Cc1ccccc1)C(=O)NC1CCCC(N(CC(=O)[O-])C1=O)(C)C |
| InChI: | InChI=1/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.2119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.485 g/mol | logS: -4.31238 | SlogP: 0.55327 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0528367 | Sterimol/B1: 2.25085 | Sterimol/B2: 4.72199 | Sterimol/B3: 4.8189 | |||
| Sterimol/B4: 6.67743 | Sterimol/L: 16.9662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.109 | Positive charged surface: 343.647 | Negative charged surface: 279.462 | Volume: 360.125 | |||
| Hydrophobic surface: 426.147 | Hydrophilic surface: 196.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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