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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC(=O)NCC=C)c1cc2CCCCc2cc1 |
| InChI: | InChI=1/C20H28N4O4S/c1-2-9-21-20(26)22-19(25)15-23-10-12-24(13-11-23)29(27,28)18-8-7-16-5-3-4-6-17(16)14-18/h2,7-8,14H,1,3-6,9-13,15H2,(H2,21,22,25,26) |
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Potential Energy Epot(MMFF94)=66.3258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.534 g/mol | logS: -4.11874 | SlogP: 0.88344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454765 | Sterimol/B1: 2.88798 | Sterimol/B2: 4.12059 | Sterimol/B3: 4.86815 | |||
| Sterimol/B4: 6.02567 | Sterimol/L: 23.1633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.332 | Positive charged surface: 495.782 | Negative charged surface: 217.55 | Volume: 389.25 | |||
| Hydrophobic surface: 499.531 | Hydrophilic surface: 213.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules
