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| SMILES: | s1cc(nc1C1[NH2+]CCC1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C15H18N4O3S2/c16-24(21,22)11-5-3-10(4-6-11)8-18-14(20)13-9-23-15(19-13)12-2-1-7-17-12/h3-6,9,12,17H,1-2,7-8H2,(H3,16,18,20,21,22)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.466 g/mol | logS: -2.67277 | SlogP: 0.8049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722235 | Sterimol/B1: 2.54385 | Sterimol/B2: 4.87763 | Sterimol/B3: 5.20011 | |||
| Sterimol/B4: 5.99754 | Sterimol/L: 16.8745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.185 | Positive charged surface: 348.238 | Negative charged surface: 262.947 | Volume: 318.375 | |||
| Hydrophobic surface: 400.89 | Hydrophilic surface: 210.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| 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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