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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.2265 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: 0.110866 | Sterimol/B1: 4.1156 | Sterimol/B2: 6.00529 | Sterimol/B3: 6.53181 | |||
| Sterimol/B4: 8.87623 | Sterimol/L: 19.8691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.151 | Positive charged surface: 501.727 | Negative charged surface: 341.423 | Volume: 457.25 | |||
| Hydrophobic surface: 406.353 | Hydrophilic surface: 436.798 | |||||
| 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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