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| SMILES: | s1cccc1CN1C2C(N(CC2)C(=O)CC(CC(=O)[O-])(C)C)C(=O)N(c2cc(F)cc c2)C1=O |
| InChI: | InChI=1/C24H26FN3O5S/c1-24(2,13-20(30)31)12-19(29)26-9-8-18-21(26)22(32)28(16-6-3-5-15(25)11-16)23(33)27(18)14-17-7-4-10-34-17/h3-7,10-11,18,21H,8-9,12-14H2,1-2H3,(H,30,31)/p-1/t18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.2594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.544 g/mol | logS: -5.29144 | SlogP: 2.6482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0765523 | Sterimol/B1: 2.41907 | Sterimol/B2: 5.08308 | Sterimol/B3: 7.10071 | |||
| Sterimol/B4: 7.65439 | Sterimol/L: 17.0117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.575 | Positive charged surface: 387.447 | Negative charged surface: 330.128 | Volume: 435.75 | |||
| Hydrophobic surface: 539.751 | Hydrophilic surface: 177.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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