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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCCCC |
| InChI: | InChI=1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=38.5485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.481 g/mol | logS: -3.26544 | SlogP: -3.2086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0388268 | Sterimol/B1: 3.29755 | Sterimol/B2: 3.5459 | Sterimol/B3: 4.42622 | |||
| Sterimol/B4: 12.0631 | Sterimol/L: 19.7324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.903 | Positive charged surface: 486.922 | Negative charged surface: 246.981 | Volume: 368.25 | |||
| Hydrophobic surface: 371.275 | Hydrophilic surface: 362.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 0 | ||||
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