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| SMILES: | S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCC([NH3+])C(=O)[O- ])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C29H31N3O6S/c30-23(28(37)38)16-17-25(33)32-24(27(36)31-18-26(34)35)19-39-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24H,16-19,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/p-1/t23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.64 g/mol | logS: -6.4945 | SlogP: -0.4853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185488 | Sterimol/B1: 2.60318 | Sterimol/B2: 3.13619 | Sterimol/B3: 8.51598 | |||
| Sterimol/B4: 12.8855 | Sterimol/L: 17.8784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.458 | Positive charged surface: 476.847 | Negative charged surface: 348.611 | Volume: 516.375 | |||
| Hydrophobic surface: 532.697 | Hydrophilic surface: 292.761 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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