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| SMILES: | S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCC(C)C1C)(C)C |
| InChI: | InChI=1/C21H31N3O3S/c1-14-8-7-10-16(15(14)2)23-20(25)13-21(3,4)12-19-22-17-9-5-6-11-18(17)28(26,27)24-19/h5-6,9,11,14-16H,7-8,10,12-13H2,1-4H3,(H,22,24)(H,23,25)/t14-,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.3589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.563 g/mol | logS: -5.43994 | SlogP: 3.7558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0542795 | Sterimol/B1: 2.80582 | Sterimol/B2: 3.92578 | Sterimol/B3: 4.84401 | |||
| Sterimol/B4: 5.64552 | Sterimol/L: 19.1276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.382 | Positive charged surface: 421.316 | Negative charged surface: 245.066 | Volume: 386.625 | |||
| Hydrophobic surface: 480.057 | Hydrophilic surface: 186.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.