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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCCC1C)c1ccc(cc1C)C |
| InChI: | InChI=1/C21H33N3O3S/c1-16-8-9-20(18(3)14-16)28(26,27)24-12-10-23(11-13-24)15-21(25)22-19-7-5-4-6-17(19)2/h8-9,14,17,19H,4-7,10-13,15H2,1-3H3,(H,22,25)/t17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.579 g/mol | logS: -3.82504 | SlogP: 2.30464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780781 | Sterimol/B1: 2.20003 | Sterimol/B2: 3.68793 | Sterimol/B3: 4.7994 | |||
| Sterimol/B4: 8.7674 | Sterimol/L: 18.2615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.875 | Positive charged surface: 476.324 | Negative charged surface: 199.551 | Volume: 396.25 | |||
| Hydrophobic surface: 573.279 | Hydrophilic surface: 102.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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