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| SMILES: | S(CC1OC(n2c3nc(nc(N)c3nc2)N)C([O-])C1O)CC |
| InChI: | InChI=1/C12H17N6O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(13)16-12(14)17-10(6)18/h4-5,7-8,11,19H,2-3H2,1H3,(H4,13,14,16,17)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.6213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.373 g/mol | logS: -2.87845 | SlogP: -0.1033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0604747 | Sterimol/B1: 2.54551 | Sterimol/B2: 2.90223 | Sterimol/B3: 4.99125 | |||
| Sterimol/B4: 7.10448 | Sterimol/L: 15.9961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.127 | Positive charged surface: 386.59 | Negative charged surface: 161.538 | Volume: 281 | |||
| Hydrophobic surface: 222.413 | Hydrophilic surface: 325.714 | |||||
| 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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