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| SMILES: | S(CCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C([NH3+])Cc1ccc(O)cc1)C)C c1ccccc1)C(=O)N)C |
| InChI: | InChI=1/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/p+1/t17-,21-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.99 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.722 g/mol | logS: -5.044 | SlogP: -1.38326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643673 | Sterimol/B1: 4.487 | Sterimol/B2: 5.15512 | Sterimol/B3: 6.23726 | |||
| Sterimol/B4: 8.17316 | Sterimol/L: 25.2281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 977.382 | Positive charged surface: 624.885 | Negative charged surface: 352.497 | Volume: 564.5 | |||
| Hydrophobic surface: 578.982 | Hydrophilic surface: 398.4 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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