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| SMILES: | S(C(C)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C13H18N5O4S/c1-5(2)23-11-7-10(16-13(14)17-11)18(4-15-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,14,16,17)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.7512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.384 g/mol | logS: -3.31176 | SlogP: 0.0542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0733592 | Sterimol/B1: 2.7348 | Sterimol/B2: 3.26379 | Sterimol/B3: 4.63426 | |||
| Sterimol/B4: 6.43272 | Sterimol/L: 16.8531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.895 | Positive charged surface: 377.056 | Negative charged surface: 182.839 | Volume: 292.125 | |||
| Hydrophobic surface: 261.025 | Hydrophilic surface: 298.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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