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| SMILES: | S(CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CNC(=O)c1cc c(cc1)C(C)(C)C |
| InChI: | InChI=1/C22H32N4O7S/c1-22(2,3)14-6-4-13(5-7-14)19(30)25-12-34-11-16(20(31)24-10-18(28)29)26-17(27)9-8-15(23)21(32)33/h4-7,15-16H,8-12,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,27)(H,28,29)(H,32,33)/p-1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4433 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.577 g/mol | logS: -4.85635 | SlogP: -3.1039 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158204 | Sterimol/B1: 4.12525 | Sterimol/B2: 6.32322 | Sterimol/B3: 8.1398 | |||
| Sterimol/B4: 8.93057 | Sterimol/L: 18.2061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.77 | Positive charged surface: 501.568 | Negative charged surface: 329.201 | Volume: 458.75 | |||
| Hydrophobic surface: 396.404 | Hydrophilic surface: 434.366 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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