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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CCCC |
| InChI: | InChI=1/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.6521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.427 g/mol | logS: -2.235 | SlogP: -3.9888 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053185 | Sterimol/B1: 2.39298 | Sterimol/B2: 3.64455 | Sterimol/B3: 3.69051 | |||
| Sterimol/B4: 12.2049 | Sterimol/L: 18.4334 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.505 | Positive charged surface: 424.562 | Negative charged surface: 246.943 | Volume: 332 | |||
| Hydrophobic surface: 308.254 | Hydrophilic surface: 363.251 | |||||
| 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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