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| SMILES: | s1cc(nc1C(N)CC)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C15H20N4O3S2/c1-2-12(16)15-19-13(9-23-15)14(20)18-8-7-10-3-5-11(6-4-10)24(17,21)22/h3-6,9,12H,2,7-8,16H2,1H3,(H3,17,18,20,21,22)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.1011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.474 g/mol | logS: -2.65965 | SlogP: 1.59247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0418203 | Sterimol/B1: 2.20757 | Sterimol/B2: 3.08238 | Sterimol/B3: 4.07666 | |||
| Sterimol/B4: 7.83737 | Sterimol/L: 19.1315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.193 | Positive charged surface: 336.738 | Negative charged surface: 299.455 | Volume: 328.375 | |||
| Hydrophobic surface: 401.579 | Hydrophilic surface: 234.614 | |||||
| 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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