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| SMILES: | S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C (=O)N)C |
| InChI: | InChI=1/C23H34N4O7S/c1-23(2,3)34-22(33)27-15(10-11-35-4)20(31)26-17(13-18(28)29)21(32)25-16(19(24)30)12-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3,(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,28,29)/p-1/t15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.1523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.604 g/mol | logS: -4.60649 | SlogP: -0.52963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0986568 | Sterimol/B1: 2.75333 | Sterimol/B2: 3.98667 | Sterimol/B3: 5.75157 | |||
| Sterimol/B4: 10.1977 | Sterimol/L: 17.7367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.463 | Positive charged surface: 488.317 | Negative charged surface: 340.146 | Volume: 477.75 | |||
| Hydrophobic surface: 499.811 | Hydrophilic surface: 328.652 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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