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| SMILES: | s1c2c(nccc2)cc1S(=O)(=O)NC1CCN(Cc2cc(ccc2O)C(=[NH2+])N)C1=O |
| InChI: | InChI=1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.2716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.532 g/mol | logS: -3.99684 | SlogP: -0.1879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172688 | Sterimol/B1: 3.13064 | Sterimol/B2: 4.39867 | Sterimol/B3: 6.16968 | |||
| Sterimol/B4: 8.38728 | Sterimol/L: 13.2776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.577 | Positive charged surface: 367.439 | Negative charged surface: 230.138 | Volume: 378.75 | |||
| Hydrophobic surface: 368.222 | Hydrophilic surface: 229.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| 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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