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| SMILES: | SC(C(F)F)C1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C11H12F2N5O3S/c12-8(13)7(22)6-4(19)5(20)11(21-6)18-2-17-3-9(14)15-1-16-10(3)18/h1-2,4-8,11,19,22H,(H2,14,15,16)/q-1/t4-,5+,6-,7+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.5051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.311 g/mol | logS: -2.75331 | SlogP: 0.5448 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.172303 | Sterimol/B1: 2.52435 | Sterimol/B2: 4.78991 | Sterimol/B3: 5.09965 | |||
| Sterimol/B4: 6.06792 | Sterimol/L: 13.4661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.271 | Positive charged surface: 269.539 | Negative charged surface: 220.732 | Volume: 256.625 | |||
| Hydrophobic surface: 142.99 | Hydrophilic surface: 347.281 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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