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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)N1CC[NH+](CC1)Cc1 ccccc1 |
| InChI: | InChI=1/C28H37N5O3S/c34-25(19-33(24-11-12-24)27(36)22-9-5-2-6-10-22)30-28-29-23(20-37-28)17-26(35)32-15-13-31(14-16-32)18-21-7-3-1-4-8-21/h1,3-4,7-8,20,22,24H,2,5-6,9-19H2,(H,29,30,34)/p+1 |
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Potential Energy Epot(MMFF94)=84.6558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.71 g/mol | logS: -5.57659 | SlogP: 2.38907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530382 | Sterimol/B1: 3.1434 | Sterimol/B2: 4.92854 | Sterimol/B3: 6.20716 | |||
| Sterimol/B4: 7.5911 | Sterimol/L: 24.693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 887.051 | Positive charged surface: 622.142 | Negative charged surface: 264.908 | Volume: 519.375 | |||
| Hydrophobic surface: 714.935 | Hydrophilic surface: 172.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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