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| SMILES: | S(CC(=O)[O-])C(=O)NCCCCCCNC(=O)Nc1ccccc1 |
| InChI: | InChI=1/C16H23N3O4S/c20-14(21)12-24-16(23)18-11-7-2-1-6-10-17-15(22)19-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,18,23)(H,20,21)(H2,17,19,22)/p-1 |
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Potential Energy Epot(MMFF94)=-6.72656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.435 g/mol | logS: -3.71197 | SlogP: 1.5612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00719176 | Sterimol/B1: 2.94208 | Sterimol/B2: 2.96273 | Sterimol/B3: 3.5899 | |||
| Sterimol/B4: 3.97885 | Sterimol/L: 25.1448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.447 | Positive charged surface: 408.588 | Negative charged surface: 269.859 | Volume: 335.5 | |||
| Hydrophobic surface: 428.962 | Hydrophilic surface: 249.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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