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| SMILES: | s1cccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)NC(Cc1cccnc1)C(O C)=O |
| InChI: | InChI=1/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=163.913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.637 g/mol | logS: -4.2404 | SlogP: 1.55887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.498702 | Sterimol/B1: 2.28743 | Sterimol/B2: 5.17444 | Sterimol/B3: 6.11594 | |||
| Sterimol/B4: 10.2916 | Sterimol/L: 15.0316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.861 | Positive charged surface: 408.089 | Negative charged surface: 261.771 | Volume: 469.875 | |||
| Hydrophobic surface: 542.383 | Hydrophilic surface: 127.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.