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| SMILES: | S(Cc1ccccc1)CC(NC(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CO)C)C (=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C30H36N6O7S/c1-17(2)25(30(42)43)36-29(41)24(16-44-15-19-9-5-4-6-10-19)35-26(38)18(3)32-28(40)23(14-37)34-27(39)22-13-31-20-11-7-8-12-21(20)33-22/h4-13,17-18,23-25,37H,14-16H2,1-3H3,(H,32,40)(H,34,39)(H,35,38)(H,36,41)(H,42,43)/p-1/t18-,23-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=147.16 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 623.711 g/mol | logS: -5.37233 | SlogP: -0.1995 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.066562 | Sterimol/B1: 2.74165 | Sterimol/B2: 3.39699 | Sterimol/B3: 5.83685 | |||
| Sterimol/B4: 14.401 | Sterimol/L: 23.0839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1000.71 | Positive charged surface: 587.958 | Negative charged surface: 412.748 | Volume: 581.625 | |||
| Hydrophobic surface: 645.619 | Hydrophilic surface: 355.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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