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| SMILES: | S(CC1OC(n2c3nc(nc(N)c3nc2)N)C([O-])C1O)C |
| InChI: | InChI=1/C11H15N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18H,2H2,1H3,(H4,12,13,15,16)/q-1/t4-,6-,7+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.9689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.346 g/mol | logS: -2.55124 | SlogP: -0.4934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122079 | Sterimol/B1: 2.26905 | Sterimol/B2: 2.75811 | Sterimol/B3: 5.19759 | |||
| Sterimol/B4: 6.55357 | Sterimol/L: 14.7417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.187 | Positive charged surface: 345.662 | Negative charged surface: 181.525 | Volume: 262.5 | |||
| Hydrophobic surface: 200.17 | Hydrophilic surface: 327.017 | |||||
| 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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