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| SMILES: | s1c2c(nc1Nc1ccccc1)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2)C(CO)(C)C (O)CC1)C |
| InChI: | InChI=1/C28H40N4O4S/c1-27-9-8-23(34)28(2,18-33)22(27)17-21-25(31-26(37-21)30-19-6-4-3-5-7-19)20(27)16-24(35)29-10-11-32-12-14-36-15-13-32/h3-7,20,22-23,33-34H,8-18H2,1-2H3,(H,29,35)(H,30,31)/p+1/t20-,22+,23-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.726 g/mol | logS: -4.18862 | SlogP: 1.72357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773176 | Sterimol/B1: 2.16598 | Sterimol/B2: 4.80225 | Sterimol/B3: 6.41519 | |||
| Sterimol/B4: 10.8196 | Sterimol/L: 19.324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.683 | Positive charged surface: 603.455 | Negative charged surface: 220.228 | Volume: 513.375 | |||
| Hydrophobic surface: 637.588 | Hydrophilic surface: 186.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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