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| SMILES: | s1cccc1C(=O)N1CC(N(CC1)C(=O)C1CC[NH2+]CC1)C(=O)NC1CCCNC1=O |
| InChI: | InChI=1/C21H29N5O4S/c27-18-15(3-1-7-23-18)24-19(28)16-13-25(21(30)17-4-2-12-31-17)10-11-26(16)20(29)14-5-8-22-9-6-14/h2,4,12,14-16,22H,1,3,5-11,13H2,(H,23,27)(H,24,28)/p+1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.568 g/mol | logS: -2.39604 | SlogP: -1.2307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168191 | Sterimol/B1: 3.45433 | Sterimol/B2: 5.97585 | Sterimol/B3: 7.03445 | |||
| Sterimol/B4: 7.05821 | Sterimol/L: 15.859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.585 | Positive charged surface: 511.137 | Negative charged surface: 182.448 | Volume: 413.5 | |||
| Hydrophobic surface: 516.548 | Hydrophilic surface: 177.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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