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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.8041 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: 0.126446 | Sterimol/B1: 2.33877 | Sterimol/B2: 2.87431 | Sterimol/B3: 5.74677 | |||
| Sterimol/B4: 6.68305 | Sterimol/L: 15.3717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.593 | Positive charged surface: 358.617 | Negative charged surface: 170.976 | Volume: 262.875 | |||
| Hydrophobic surface: 212.677 | Hydrophilic surface: 316.916 | |||||
| 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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