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| SMILES: | Clc1ccc(cc1)C(=O)CSc1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C18H17ClN5O5S/c19-9-3-1-8(2-4-9)10(26)6-30-16-12-15(22-18(20)23-16)24(7-21-12)17-14(28)13(27)11(5-25)29-17/h1-4,7,11,13-14,17,25,27H,5-6H2,(H2,20,22,23)/q-1/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.1975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.883 g/mol | logS: -5.49088 | SlogP: 1.1821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0229158 | Sterimol/B1: 2.84875 | Sterimol/B2: 3.27437 | Sterimol/B3: 3.98962 | |||
| Sterimol/B4: 6.78365 | Sterimol/L: 21.5945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.163 | Positive charged surface: 374.104 | Negative charged surface: 297.058 | Volume: 368.875 | |||
| Hydrophobic surface: 371.062 | Hydrophilic surface: 300.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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