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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)c1cn(nc1-c1cc(OC) ccc1)-c1ccccc1 |
| InChI: | InChI=1/C27H26N4O6S/c1-36-22-9-5-6-20(16-22)26-24(17-31(30-26)21-7-3-2-4-8-21)27(33)37-18-25(32)29-15-14-19-10-12-23(13-11-19)38(28,34)35/h2-13,16-17H,14-15,18H2,1H3,(H3,28,29,32,34,35)/p-1 |
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Potential Energy Epot(MMFF94)=99.4854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.585 g/mol | logS: -6.61902 | SlogP: 3.03517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0252607 | Sterimol/B1: 2.32351 | Sterimol/B2: 2.46456 | Sterimol/B3: 5.30622 | |||
| Sterimol/B4: 13.0141 | Sterimol/L: 24.4422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 887.972 | Positive charged surface: 488.698 | Negative charged surface: 399.275 | Volume: 484 | |||
| Hydrophobic surface: 663.61 | Hydrophilic surface: 224.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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