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| SMILES: | S1CC(NC12CC1CCC3C(C1(CC2)C)C(=O)CC1(C3CCC1C(=O)C)C)C(=O)[O-] |
| InChI: | InChI=1/C24H35NO4S/c1-13(26)16-6-7-17-15-5-4-14-10-24(25-18(12-30-24)21(28)29)9-8-22(14,2)20(15)19(27)11-23(16,17)3/h14-18,20,25H,4-12H2,1-3H3,(H,28,29)/p-1/t14-,15+,16+,17-,18-,20-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.605 g/mol | logS: -5.54903 | SlogP: 2.5645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0941465 | Sterimol/B1: 2.77539 | Sterimol/B2: 3.73353 | Sterimol/B3: 4.59895 | |||
| Sterimol/B4: 6.05561 | Sterimol/L: 19.2896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.641 | Positive charged surface: 411.363 | Negative charged surface: 229.278 | Volume: 416 | |||
| Hydrophobic surface: 432.644 | Hydrophilic surface: 207.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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