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| SMILES: | s1c(nnc1SC(CC)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)N |
| InChI: | InChI=1/C12H15N5O3S3/c1-2-9(21-12-17-16-11(13)22-12)10(18)15-7-3-5-8(6-4-7)23(14,19)20/h3-6,9H,2H2,1H3,(H5,13,14,15,16,18,19,20)/p-1/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.5264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.474 g/mol | logS: -5.44352 | SlogP: 1.6013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617874 | Sterimol/B1: 2.60874 | Sterimol/B2: 2.64877 | Sterimol/B3: 4.27449 | |||
| Sterimol/B4: 8.67689 | Sterimol/L: 15.4371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.049 | Positive charged surface: 260.37 | Negative charged surface: 306.679 | Volume: 300.75 | |||
| Hydrophobic surface: 279.567 | Hydrophilic surface: 287.482 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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