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| SMILES: | SCC(NC(=O)C(NC(=O)c1occc1)C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C13H18N2O5S/c1-7(2)10(12(17)14-8(6-21)13(18)19)15-11(16)9-4-3-5-20-9/h3-5,7-8,10,21H,6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/p-1/t8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.354 g/mol | logS: -3.43065 | SlogP: -0.8015 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.144752 | Sterimol/B1: 2.3822 | Sterimol/B2: 3.96494 | Sterimol/B3: 4.16394 | |||
| Sterimol/B4: 7.2157 | Sterimol/L: 15.5591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.879 | Positive charged surface: 264.415 | Negative charged surface: 272.463 | Volume: 279.375 | |||
| Hydrophobic surface: 299.465 | Hydrophilic surface: 237.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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