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| SMILES: | S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)C(C)C)c1ccccc1 |
| InChI: | InChI=1/C19H25N3O5S/c1-12(2)17-19(25)22-9-8-13(10-15(22)18(24)21-17)20-16(23)11-28(26,27)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,20,23)(H,21,24)/t13-,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.7107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.491 g/mol | logS: -3.36926 | SlogP: 0.0905 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920386 | Sterimol/B1: 2.42122 | Sterimol/B2: 3.29525 | Sterimol/B3: 5.02712 | |||
| Sterimol/B4: 8.06979 | Sterimol/L: 17.0994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.942 | Positive charged surface: 391.714 | Negative charged surface: 258.228 | Volume: 365.375 | |||
| Hydrophobic surface: 455.384 | Hydrophilic surface: 194.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.