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| SMILES: | S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nc(N)cc(n1)N |
| InChI: | InChI=1/C12H14N6O3S2/c13-9-5-10(14)18-12(17-9)22-6-11(19)16-7-1-3-8(4-2-7)23(15,20)21/h1-5H,6H2,(H7,13,14,15,16,17,18,19,20,21)/p-1 |
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Potential Energy Epot(MMFF94)=2.75482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.407 g/mol | logS: -4.22259 | SlogP: 0.3434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393108 | Sterimol/B1: 2.60385 | Sterimol/B2: 3.71053 | Sterimol/B3: 4.28515 | |||
| Sterimol/B4: 4.92876 | Sterimol/L: 18.6271 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.955 | Positive charged surface: 300.968 | Negative charged surface: 276.987 | Volume: 289.25 | |||
| Hydrophobic surface: 209.597 | Hydrophilic surface: 368.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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