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| SMILES: | s1cc(nc1N)/C(/N=O)=C(\O)/NC1C2SCC(C=C)=C(N2C1=O)C(=O)[O-] |
| InChI: | InChI=1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,17,20H,1,3H2,(H2,15,16)(H,22,23)/p-1/b10-7-/t8-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.2649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.412 g/mol | logS: -4.08318 | SlogP: -0.2609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107468 | Sterimol/B1: 3.37126 | Sterimol/B2: 4.43958 | Sterimol/B3: 5.1185 | |||
| Sterimol/B4: 5.83016 | Sterimol/L: 15.1919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.952 | Positive charged surface: 208.385 | Negative charged surface: 323.728 | Volume: 314 | |||
| Hydrophobic surface: 277.862 | Hydrophilic surface: 287.09 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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