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| SMILES: | S=C1NC(=S)Nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H13N6O4S2/c14-8-4-5-10(17-13(25)18-11(5)24)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)23-12/h2-3,6-7,12,20-21H,1H2,(H2,14,15,16)(H2,17,18,24,25)/q-1/t3-,6+,7+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.2264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.417 g/mol | logS: -4.71116 | SlogP: -0.8658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389339 | Sterimol/B1: 2.43923 | Sterimol/B2: 2.96953 | Sterimol/B3: 3.05643 | |||
| Sterimol/B4: 10.5641 | Sterimol/L: 14.2271 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.917 | Positive charged surface: 286.713 | Negative charged surface: 236.605 | Volume: 296.875 | |||
| Hydrophobic surface: 163.961 | Hydrophilic surface: 363.956 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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