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| SMILES: | S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCCCn1ccnc1 |
| InChI: | InChI=1/C21H24N4O3S/c1-2-25(19-7-4-3-5-8-19)29(27,28)20-11-9-18(10-12-20)21(26)23-13-6-15-24-16-14-22-17-24/h3-5,7-12,14,16-17H,2,6,13,15H2,1H3,(H,23,26) |
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Potential Energy Epot(MMFF94)=67.8762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.514 g/mol | logS: -4.08998 | SlogP: 3.1848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524958 | Sterimol/B1: 2.5104 | Sterimol/B2: 3.09565 | Sterimol/B3: 5.46642 | |||
| Sterimol/B4: 7.08709 | Sterimol/L: 20.7501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.704 | Positive charged surface: 435.275 | Negative charged surface: 255.429 | Volume: 388.5 | |||
| Hydrophobic surface: 534.263 | Hydrophilic surface: 156.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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