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| SMILES: | Clc1ccc(cc1)CSCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C17H17ClN5O3S/c18-10-3-1-9(2-4-10)5-27-6-11-13(24)14(25)17(26-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24H,5-6H2,(H2,19,20,21)/q-1/t11-,13+,14+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=67.8084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.874 g/mol | logS: -4.73081 | SlogP: 2.4146 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680621 | Sterimol/B1: 3.20888 | Sterimol/B2: 5.03752 | Sterimol/B3: 5.40513 | |||
| Sterimol/B4: 5.48378 | Sterimol/L: 18.5926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.379 | Positive charged surface: 377.569 | Negative charged surface: 270.81 | Volume: 345 | |||
| Hydrophobic surface: 386.282 | Hydrophilic surface: 262.097 | |||||
| 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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