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| SMILES: | s1cc(nc1C)C(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H27N5O5S/c1-13-24-17(12-33-13)22(32)27-8-7-15(25-19(29)11-28)10-18(27)21(31)26-16(20(23)30)9-14-5-3-2-4-6-14/h2-6,12,15-16,18,28H,7-11H2,1H3,(H2,23,30)(H,25,29)(H,26,31)/t15-,16+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=175.25 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.554 g/mol | logS: -3.24277 | SlogP: -0.25401 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927523 | Sterimol/B1: 3.16037 | Sterimol/B2: 4.31365 | Sterimol/B3: 4.3391 | |||
| Sterimol/B4: 9.95562 | Sterimol/L: 16.9504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.308 | Positive charged surface: 456.25 | Negative charged surface: 274.058 | Volume: 425.875 | |||
| Hydrophobic surface: 524.981 | Hydrophilic surface: 205.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.