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| SMILES: | s1c2c(nc1NC(=O)COC)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC 1)C |
| InChI: | InChI=1/C26H35N3O5S/c1-25-10-9-20(31)26(2,15-30)19(25)12-18-23(29-24(35-18)28-22(33)14-34-3)17(25)11-21(32)27-13-16-7-5-4-6-8-16/h4-8,17,19-20,30-31H,9-15H2,1-3H3,(H,27,32)(H,28,29,33)/t17-,19+,20-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=207.919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.648 g/mol | logS: -4.51595 | SlogP: 3.11637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0662285 | Sterimol/B1: 2.65197 | Sterimol/B2: 4.92981 | Sterimol/B3: 7.3487 | |||
| Sterimol/B4: 10.2443 | Sterimol/L: 16.747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.492 | Positive charged surface: 556.005 | Negative charged surface: 224.487 | Volume: 464 | |||
| Hydrophobic surface: 565.167 | Hydrophilic surface: 215.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.