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| SMILES: | S=C(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)Nc1cc(ccc1)C(OC)=O |
| InChI: | InChI=1/C22H23N3O6S/c1-28-20(26)13-6-5-9-15(10-13)23-21(32)25-16-11-29-19-17(12-30-18(16)19)31-22(27)24-14-7-3-2-4-8-14/h2-10,16-19H,11-12H2,1H3,(H,24,27)(H2,23,25,32)/t16-,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=150.433 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.507 g/mol | logS: -5.68277 | SlogP: 2.5431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0251398 | Sterimol/B1: 2.13187 | Sterimol/B2: 3.21524 | Sterimol/B3: 3.8375 | |||
| Sterimol/B4: 8.29441 | Sterimol/L: 24.1885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.478 | Positive charged surface: 501.527 | Negative charged surface: 251.951 | Volume: 407.5 | |||
| Hydrophobic surface: 553.091 | Hydrophilic surface: 200.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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