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| SMILES: | Clc1ccc(cc1)CSCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O |
| InChI: | InChI=1/C17H18ClN5O3S/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/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,19,20,21)/t11-,13+,14+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.882 g/mol | logS: -4.65929 | SlogP: 1.9764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584552 | Sterimol/B1: 3.38284 | Sterimol/B2: 3.87972 | Sterimol/B3: 5.04838 | |||
| Sterimol/B4: 5.29493 | Sterimol/L: 18.9655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.158 | Positive charged surface: 425.369 | Negative charged surface: 227.789 | Volume: 349 | |||
| Hydrophobic surface: 394.99 | Hydrophilic surface: 258.168 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
