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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(N(CC)CC)cc1C)c1nc[nH]c1 |
| InChI: | InChI=1/C20H29N5O3S/c1-4-24(5-2)17-8-9-18(15(3)11-17)23-20(26)16-7-6-10-25(13-16)29(27,28)19-12-21-14-22-19/h8-9,11-12,14,16H,4-7,10,13H2,1-3H3,(H,21,22)(H,23,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.6829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.55 g/mol | logS: -3.26151 | SlogP: 2.60372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493127 | Sterimol/B1: 2.57559 | Sterimol/B2: 2.80994 | Sterimol/B3: 5.39616 | |||
| Sterimol/B4: 7.66605 | Sterimol/L: 19.2122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.417 | Positive charged surface: 483.82 | Negative charged surface: 213.597 | Volume: 396.875 | |||
| Hydrophobic surface: 490.053 | Hydrophilic surface: 207.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.