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| SMILES: | S(C)c1nc(NN)c2c(n1)n(nc2)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C11H15N6O4S/c1-22-11-14-8(16-12)4-2-13-17(9(4)15-11)10-7(20)6(19)5(3-18)21-10/h2,5-7,10,18-19H,3,12H2,1H3,(H,14,15,16)/q-1/t5-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.345 g/mol | logS: -2.50029 | SlogP: -1.021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773141 | Sterimol/B1: 2.60262 | Sterimol/B2: 3.99887 | Sterimol/B3: 4.34511 | |||
| Sterimol/B4: 7.09762 | Sterimol/L: 14.6499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.825 | Positive charged surface: 326.349 | Negative charged surface: 191.681 | Volume: 267.875 | |||
| Hydrophobic surface: 230.616 | Hydrophilic surface: 294.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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