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| SMILES: | S(CCN1C=Nc2n(cnc2C1=S)C1OC(CO)C(O)C1[O-])c1ncnc2[nH]cnc12 |
| InChI: | InChI=1/C17H17N8O4S2/c26-3-8-11(27)12(28)16(29-8)25-7-22-10-14(25)23-6-24(17(10)30)1-2-31-15-9-13(19-4-18-9)20-5-21-15/h4-8,11-12,16,26-27H,1-3H2,(H,18,19,20,21)/q-1/t8-,11+,12+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7015 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.507 g/mol | logS: -5.0476 | SlogP: 0.1378 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0414781 | Sterimol/B1: 3.96459 | Sterimol/B2: 4.21473 | Sterimol/B3: 4.62903 | |||
| Sterimol/B4: 5.27079 | Sterimol/L: 20.7781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.076 | Positive charged surface: 448.995 | Negative charged surface: 242.081 | Volume: 379.125 | |||
| Hydrophobic surface: 320.613 | Hydrophilic surface: 370.463 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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: 0 | ||||
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