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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CC[NH+](CC3)C)C)C(c2nc1NCc1cccc c1)C)C |
| InChI: | InChI=1/C28H40N4O2S/c1-18(26(34)32-14-12-31(4)13-15-32)21-10-11-28(3)16-22-24(19(2)23(28)25(21)33)30-27(35-22)29-17-20-8-6-5-7-9-20/h5-9,18-19,21,23,25,33H,10-17H2,1-4H3,(H,29,30)/p+1/t18-,19-,21+,23+,25-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.728 g/mol | logS: -4.72723 | SlogP: 3.06757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064002 | Sterimol/B1: 2.31743 | Sterimol/B2: 5.42819 | Sterimol/B3: 5.83461 | |||
| Sterimol/B4: 6.67835 | Sterimol/L: 23.4914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.841 | Positive charged surface: 603.272 | Negative charged surface: 205.569 | Volume: 506.625 | |||
| Hydrophobic surface: 631.916 | Hydrophilic surface: 176.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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