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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1NC(=O)c1 ccc(cc1)C[NH+]1CCN(CC1)C)C)C |
| InChI: | InChI=1/C35H52N6O4S/c1-23(32(43)36-11-12-40-17-19-45-20-18-40)27-9-10-35(3)21-28-30(24(2)29(35)31(27)42)37-34(46-28)38-33(44)26-7-5-25(6-8-26)22-41-15-13-39(4)14-16-41/h5-8,23-24,27,29,31,42H,9-22H2,1-4H3,(H,36,43)(H,37,38,44)/p+2/t23-,24-,27+,29+,31-,35+/m0/s1 |
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Potential Energy Epot(MMFF94)=156.906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 654.921 g/mol | logS: -5.27528 | SlogP: 0.71247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576406 | Sterimol/B1: 3.26969 | Sterimol/B2: 4.26535 | Sterimol/B3: 7.27527 | |||
| Sterimol/B4: 10.6267 | Sterimol/L: 27.4919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1051.45 | Positive charged surface: 839.633 | Negative charged surface: 211.818 | Volume: 653.25 | |||
| Hydrophobic surface: 817.257 | Hydrophilic surface: 234.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| 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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