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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CC(C)C |
| InChI: | InChI=1/C14H20N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20H,3-4H2,1-2H3,(H2,15,16,17)/q-1/t8-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.4744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.412 g/mol | logS: -2.95937 | SlogP: 0.9506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0783252 | Sterimol/B1: 2.90211 | Sterimol/B2: 3.78086 | Sterimol/B3: 4.69337 | |||
| Sterimol/B4: 6.90405 | Sterimol/L: 16.5281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.771 | Positive charged surface: 405.755 | Negative charged surface: 177.015 | Volume: 304 | |||
| Hydrophobic surface: 281.813 | Hydrophilic surface: 300.958 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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