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| SMILES: | S=C1NC(=NN1)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H14N7O4S/c14-9-6-4(10-17-13(25)19-18-10)1-20(11(6)16-3-15-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-22H,2H2,(H2,14,15,16)(H2,17,18,19,25)/q-1/t5-,7+,8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.9953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.366 g/mol | logS: -3.16054 | SlogP: -1.702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0893394 | Sterimol/B1: 3.9955 | Sterimol/B2: 4.47399 | Sterimol/B3: 6.77638 | |||
| Sterimol/B4: 6.81423 | Sterimol/L: 13.2568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.713 | Positive charged surface: 321.674 | Negative charged surface: 228.672 | Volume: 292.5 | |||
| Hydrophobic surface: 141.402 | Hydrophilic surface: 414.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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