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| SMILES: | S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC1CCCNC1=O)c1 ccccc1 |
| InChI: | InChI=1/C25H34N4O6S/c30-22(17-36(34,35)19-10-5-2-6-11-19)28-14-15-29(25(33)18-8-3-1-4-9-18)21(16-28)24(32)27-20-12-7-13-26-23(20)31/h2,5-6,10-11,18,20-21H,1,3-4,7-9,12-17H2,(H,26,31)(H,27,32)/t20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=140.069 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.635 g/mol | logS: -4.55961 | SlogP: 0.4748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0662719 | Sterimol/B1: 3.51296 | Sterimol/B2: 4.89346 | Sterimol/B3: 6.85617 | |||
| Sterimol/B4: 7.29528 | Sterimol/L: 19.7762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.607 | Positive charged surface: 525.569 | Negative charged surface: 259.038 | Volume: 465.5 | |||
| Hydrophobic surface: 603.78 | Hydrophilic surface: 180.827 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.