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| SMILES: | s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CC(OC( C2)C)C)cc1 |
| InChI: | InChI=1/C23H30N4O5S2/c1-4-26-10-9-18-19(13-26)33-23(20(18)21(24)28)25-22(29)16-5-7-17(8-6-16)34(30,31)27-11-14(2)32-15(3)12-27/h5-8,14-15H,4,9-13H2,1-3H3,(H2,24,28)(H,25,29)/p+1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.3066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.656 g/mol | logS: -4.94252 | SlogP: 1.12447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044563 | Sterimol/B1: 2.17077 | Sterimol/B2: 4.25301 | Sterimol/B3: 5.23836 | |||
| Sterimol/B4: 8.45275 | Sterimol/L: 22.3391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.01 | Positive charged surface: 513.922 | Negative charged surface: 269.088 | Volume: 456.75 | |||
| Hydrophobic surface: 501.198 | Hydrophilic surface: 281.812 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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