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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCCCCCC(=O)[O-])C(=O)[O -] |
| InChI: | InChI=1/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-2/t17-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.1076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.555 g/mol | logS: -4.20767 | SlogP: -1.30003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0529963 | Sterimol/B1: 2.27568 | Sterimol/B2: 3.76841 | Sterimol/B3: 4.7747 | |||
| Sterimol/B4: 10.218 | Sterimol/L: 22.7856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.941 | Positive charged surface: 462.393 | Negative charged surface: 311.547 | Volume: 434.375 | |||
| Hydrophobic surface: 489.614 | Hydrophilic surface: 284.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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