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| SMILES: | S1(=O)(=O)CC(NC(=O)CN2C(=O)C3(NC2=O)CCCc2c3cccc2)CC1 |
| InChI: | InChI=1/C18H21N3O5S/c22-15(19-13-7-9-27(25,26)11-13)10-21-16(23)18(20-17(21)24)8-3-5-12-4-1-2-6-14(12)18/h1-2,4,6,13H,3,5,7-11H2,(H,19,22)(H,20,24)/t13-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=42.0703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.448 g/mol | logS: -3.3376 | SlogP: 0.38477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0922973 | Sterimol/B1: 2.53956 | Sterimol/B2: 3.93162 | Sterimol/B3: 4.42776 | |||
| Sterimol/B4: 7.6025 | Sterimol/L: 16.4389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.458 | Positive charged surface: 358.116 | Negative charged surface: 247.343 | Volume: 336.625 | |||
| Hydrophobic surface: 410.469 | Hydrophilic surface: 194.989 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.