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| SMILES: | s1c2c(CCCC2)c(C(N2CC[NH+](CC2)CCO)c2ncccc2)c1NC(=O)C |
| InChI: | InChI=1/C22H30N4O2S/c1-16(28)24-22-20(17-6-2-3-8-19(17)29-22)21(18-7-4-5-9-23-18)26-12-10-25(11-13-26)14-15-27/h4-5,7,9,21,27H,2-3,6,8,10-15H2,1H3,(H,24,28)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.0921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.582 g/mol | logS: -3.00208 | SlogP: 1.35794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296878 | Sterimol/B1: 2.77866 | Sterimol/B2: 3.26462 | Sterimol/B3: 8.3559 | |||
| Sterimol/B4: 8.64812 | Sterimol/L: 15.3793 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.829 | Positive charged surface: 505.889 | Negative charged surface: 160.94 | Volume: 409.375 | |||
| Hydrophobic surface: 566.18 | Hydrophilic surface: 100.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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