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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)(C)C)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C26H30N2O3S/c1-26(2,3)22-13-10-19(11-14-22)18-27-25(29)24-9-6-16-28(24)32(30,31)23-15-12-20-7-4-5-8-21(20)17-23/h4-5,7-8,10-15,17,24H,6,9,16,18H2,1-3H3,(H,27,29)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.603 g/mol | logS: -7.68875 | SlogP: 4.8732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556822 | Sterimol/B1: 3.6568 | Sterimol/B2: 4.42555 | Sterimol/B3: 5.71383 | |||
| Sterimol/B4: 6.88627 | Sterimol/L: 20.2509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.301 | Positive charged surface: 451.222 | Negative charged surface: 279.69 | Volume: 437.75 | |||
| Hydrophobic surface: 611.805 | Hydrophilic surface: 127.496 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.