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| SMILES: | S(=O)(=O)(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H31N3O5S/c27-21(15-32(30,31)18-9-5-2-6-10-18)24-17-11-12-26-20(14-17)22(28)25-19(23(26)29)13-16-7-3-1-4-8-16/h2,5-6,9-10,16-17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.583 g/mol | logS: -5.64155 | SlogP: 1.4049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0299363 | Sterimol/B1: 3.34111 | Sterimol/B2: 3.44727 | Sterimol/B3: 4.51516 | |||
| Sterimol/B4: 5.59764 | Sterimol/L: 23.7782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.237 | Positive charged surface: 482.969 | Negative charged surface: 255.268 | Volume: 422.25 | |||
| Hydrophobic surface: 558.49 | Hydrophilic surface: 179.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.