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| SMILES: | S(C#N)C12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC1 2C |
| InChI: | InChI=1/C24H29NO6S/c1-14(26)31-12-20(29)23(30)9-7-17-18-5-4-15-10-16(27)6-8-21(15,2)24(18,32-13-25)19(28)11-22(17,23)3/h10,17-18,30H,4-9,11-12H2,1-3H3/t17-,18+,21-,22-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=248.119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.563 g/mol | logS: -4.48886 | SlogP: 2.89748 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.132233 | Sterimol/B1: 3.78057 | Sterimol/B2: 4.00456 | Sterimol/B3: 4.75416 | |||
| Sterimol/B4: 6.85127 | Sterimol/L: 17.5853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.972 | Positive charged surface: 363.905 | Negative charged surface: 271.066 | Volume: 409.875 | |||
| Hydrophobic surface: 381.98 | Hydrophilic surface: 252.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.