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| SMILES: | S(CC1OC(n2c3N=C(NC(=O)c3nc2)N)C([O-])C1O)CC |
| InChI: | InChI=1/C12H16N5O4S/c1-2-22-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18H,2-3H2,1H3,(H3,13,15,16,20)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.2066 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.357 g/mol | logS: -2.25881 | SlogP: -0.5213 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0579666 | Sterimol/B1: 2.63285 | Sterimol/B2: 3.19011 | Sterimol/B3: 4.84809 | |||
| Sterimol/B4: 6.8922 | Sterimol/L: 16.2412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.481 | Positive charged surface: 351.231 | Negative charged surface: 191.251 | Volume: 275.625 | |||
| Hydrophobic surface: 233.411 | Hydrophilic surface: 309.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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