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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)CCc1c2c([nH]c1)cc cc2 |
| InChI: | InChI=1/C21H23N3O5S/c22-30(27,28)17-8-5-15(6-9-17)11-12-23-20(25)14-29-21(26)10-7-16-13-24-19-4-2-1-3-18(16)19/h1-6,8-9,13,24H,7,10-12,14H2,(H3,22,23,25,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=48.8321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.489 g/mol | logS: -4.25284 | SlogP: 1.97414 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0273756 | Sterimol/B1: 2.41488 | Sterimol/B2: 3.11733 | Sterimol/B3: 4.91509 | |||
| Sterimol/B4: 6.81744 | Sterimol/L: 24.5269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.082 | Positive charged surface: 406.387 | Negative charged surface: 334.975 | Volume: 389.625 | |||
| Hydrophobic surface: 495.534 | Hydrophilic surface: 250.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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