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| SMILES: | S(=O)([O-])(=[NH])c1cc(C(=O)NCC2[NH+](CCC2)CC)c(OC)cc1 |
| InChI: | InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H3,16,17,19,20,21)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.5318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.432 g/mol | logS: -2.58548 | SlogP: -0.5362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102255 | Sterimol/B1: 2.28159 | Sterimol/B2: 5.41959 | Sterimol/B3: 5.96302 | |||
| Sterimol/B4: 6.09161 | Sterimol/L: 15.4094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.311 | Positive charged surface: 394.746 | Negative charged surface: 194.565 | Volume: 314 | |||
| Hydrophobic surface: 409.578 | Hydrophilic surface: 179.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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