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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NNC(=O)C([NH3+])CC(C)C)c1ccc(cc1)C |
| InChI: | InChI=1/C18H28N4O4S/c1-12(2)11-15(19)17(23)20-21-18(24)16-5-4-10-22(16)27(25,26)14-8-6-13(3)7-9-14/h6-9,12,15-16H,4-5,10-11,19H2,1-3H3,(H,20,23)(H,21,24)/p+1/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.4501 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.52 g/mol | logS: -4.00819 | SlogP: -0.04788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0604625 | Sterimol/B1: 2.3756 | Sterimol/B2: 3.09118 | Sterimol/B3: 5.62744 | |||
| Sterimol/B4: 7.93414 | Sterimol/L: 19.0353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.502 | Positive charged surface: 447.036 | Negative charged surface: 221.466 | Volume: 377.5 | |||
| Hydrophobic surface: 449.287 | Hydrophilic surface: 219.215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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