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| SMILES: | s1c(/C(/O)=C\2/C(N(CC3OCCC3)C(=O)C/2=O)c2cccnc2)c(nc1C)C |
| InChI: | InChI=1/C20H21N3O4S/c1-11-19(28-12(2)22-11)17(24)15-16(13-5-3-7-21-9-13)23(20(26)18(15)25)10-14-6-4-8-27-14/h3,5,7,9,14,16,24H,4,6,8,10H2,1-2H3/b17-15-/t14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.471 g/mol | logS: -2.62771 | SlogP: 2.85114 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.176624 | Sterimol/B1: 3.9627 | Sterimol/B2: 4.93793 | Sterimol/B3: 5.11934 | |||
| Sterimol/B4: 6.30248 | Sterimol/L: 14.6847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.45 | Positive charged surface: 405.701 | Negative charged surface: 183.749 | Volume: 357.5 | |||
| Hydrophobic surface: 465.797 | Hydrophilic surface: 123.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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