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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C1CCC(CC1)CCCC |
| InChI: | InChI=1/C19H30N2O3S/c1-2-3-4-15-5-9-17(10-6-15)19(22)21-14-13-16-7-11-18(12-8-16)25(20,23)24/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H3,20,21,22,23,24)/p-1/t15-,17+ |
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Potential Energy Epot(MMFF94)=31.3769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.518 g/mol | logS: -5.75888 | SlogP: 3.31347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653574 | Sterimol/B1: 2.33248 | Sterimol/B2: 3.25612 | Sterimol/B3: 4.32403 | |||
| Sterimol/B4: 8.70774 | Sterimol/L: 19.2513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.288 | Positive charged surface: 432.683 | Negative charged surface: 235.605 | Volume: 363.75 | |||
| Hydrophobic surface: 505.353 | Hydrophilic surface: 162.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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