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| SMILES: | S(=O)(=O)(N(C)C)c1ccc(NC(OC(C)(C2CCCCC2)c2ccccc2)=O)cc1 |
| InChI: | InChI=1/C23H30N2O4S/c1-23(18-10-6-4-7-11-18,19-12-8-5-9-13-19)29-22(26)24-20-14-16-21(17-15-20)30(27,28)25(2)3/h4,6-7,10-11,14-17,19H,5,8-9,12-13H2,1-3H3,(H,24,26)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.5421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.569 g/mol | logS: -5.84683 | SlogP: 5.2926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0888171 | Sterimol/B1: 2.06918 | Sterimol/B2: 5.12176 | Sterimol/B3: 6.25102 | |||
| Sterimol/B4: 6.65588 | Sterimol/L: 18.442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.044 | Positive charged surface: 476.135 | Negative charged surface: 228.91 | Volume: 408 | |||
| Hydrophobic surface: 605.033 | Hydrophilic surface: 100.011 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.