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| SMILES: | SCC(NC(=O)CCC(OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)=O)C(=O )[O-] |
| InChI: | InChI=1/C26H39NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h15,17-21,34H,3-14H2,1-2H3,(H,27,29)(H,31,32)/p-1/t15-,17-,18+,19+,20-,21+,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.2952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.657 g/mol | logS: -6.33848 | SlogP: 2.4547 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.121642 | Sterimol/B1: 2.34435 | Sterimol/B2: 3.77522 | Sterimol/B3: 5.90102 | |||
| Sterimol/B4: 8.73212 | Sterimol/L: 18.6787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.337 | Positive charged surface: 470.605 | Negative charged surface: 273.732 | Volume: 470.25 | |||
| Hydrophobic surface: 472.797 | Hydrophilic surface: 271.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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