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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNCC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C18H29N3O3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-20-11-10-15-6-8-16(9-7-15)25(19,23)24/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3,(H3,19,21,22,23,24)/p-1/t13-,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.3577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.506 g/mol | logS: -3.79855 | SlogP: 1.73117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916042 | Sterimol/B1: 2.16923 | Sterimol/B2: 4.32138 | Sterimol/B3: 4.59209 | |||
| Sterimol/B4: 8.17918 | Sterimol/L: 17.601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.41 | Positive charged surface: 405.801 | Negative charged surface: 247.609 | Volume: 358.125 | |||
| Hydrophobic surface: 470.093 | Hydrophilic surface: 183.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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