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| SMILES: | s1cc(nc1N)/C(=N/OCC(=O)[O-])/C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(= O)[O-] |
| InChI: | InChI=1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/p-2/b20-9+/t10-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.2888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.44 g/mol | logS: -4.57517 | SlogP: -3.2142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764198 | Sterimol/B1: 2.67465 | Sterimol/B2: 5.80441 | Sterimol/B3: 6.05221 | |||
| Sterimol/B4: 6.90151 | Sterimol/L: 18.3804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.309 | Positive charged surface: 281.015 | Negative charged surface: 378.68 | Volume: 358.625 | |||
| Hydrophobic surface: 242.864 | Hydrophilic surface: 442.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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