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| SMILES: | S(CC)C(=O)NC1CC2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H39NO3S/c1-5-29-22(27)25-17-10-12-23(3)16(14-17)6-7-18-19-8-9-21(28-15(2)26)24(19,4)13-11-20(18)23/h16-21H,5-14H2,1-4H3,(H,25,27)/t16-,17+,18-,19-,20-,21-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.646 g/mol | logS: -7.02065 | SlogP: 5.7921 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102143 | Sterimol/B1: 2.37411 | Sterimol/B2: 3.22769 | Sterimol/B3: 5.37743 | |||
| Sterimol/B4: 7.51209 | Sterimol/L: 20.7212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.924 | Positive charged surface: 484.247 | Negative charged surface: 206.677 | Volume: 421.625 | |||
| Hydrophobic surface: 537.662 | Hydrophilic surface: 153.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.