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| SMILES: | S(C)c1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CCCCC3)C2(CO)C)C)=O)cc c1 |
| InChI: | InChI=1/C28H42N2O5S/c1-27-13-12-24(35-26(34)29-19-8-7-9-20(16-19)36-3)28(2,18-31)23(27)11-10-22(32)21(27)17-25(33)30-14-5-4-6-15-30/h7-9,16,21-24,31-32H,4-6,10-15,17-18H2,1-3H3,(H,29,34)/t21-,22-,23-,24-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=205.01 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.719 g/mol | logS: -5.10983 | SlogP: 4.914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591469 | Sterimol/B1: 2.9112 | Sterimol/B2: 3.8321 | Sterimol/B3: 5.74972 | |||
| Sterimol/B4: 7.6297 | Sterimol/L: 22.2036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.875 | Positive charged surface: 558.918 | Negative charged surface: 239.957 | Volume: 496.75 | |||
| Hydrophobic surface: 593.748 | Hydrophilic surface: 205.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.