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| SMILES: | s1c2c(ccc(OS(=O)(=O)N)c2)c(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)c1 -c1ccccc1C |
| InChI: | InChI=1/C29H30N2O5S2/c1-20-7-3-4-8-24(20)29-27(25-14-13-23(19-26(25)37-29)36-38(30,33)34)28(32)21-9-11-22(12-10-21)35-18-17-31-15-5-2-6-16-31/h3-4,7-14,19H,2,5-6,15-18H2,1H3,(H2,30,33,34)/p+1 |
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Potential Energy Epot(MMFF94)=72.2632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 551.708 g/mol | logS: -8.86464 | SlogP: 4.13762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0824997 | Sterimol/B1: 2.20561 | Sterimol/B2: 4.80754 | Sterimol/B3: 6.04633 | |||
| Sterimol/B4: 7.30591 | Sterimol/L: 22.5858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 833.828 | Positive charged surface: 523.351 | Negative charged surface: 306.834 | Volume: 510 | |||
| Hydrophobic surface: 642.374 | Hydrophilic surface: 191.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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