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| SMILES: | S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCCC(C)C1C)c1ccccc1 |
| InChI: | InChI=1/C22H34N2O3S/c1-16-7-6-10-21(17(16)2)24-22(25)19-13-11-18(12-14-19)15-23-28(26,27)20-8-4-3-5-9-20/h3-5,8-9,16-19,21,23H,6-7,10-15H2,1-2H3,(H,24,25)/t16-,17-,18-,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.6197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.591 g/mol | logS: -4.37229 | SlogP: 3.7122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0563136 | Sterimol/B1: 3.04277 | Sterimol/B2: 3.24952 | Sterimol/B3: 5.68192 | |||
| Sterimol/B4: 6.37123 | Sterimol/L: 19.7054 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.578 | Positive charged surface: 456.376 | Negative charged surface: 238.202 | Volume: 401.625 | |||
| Hydrophobic surface: 551.754 | Hydrophilic surface: 142.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.