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| SMILES: | s1nc(C(=O)N)c(N)c1C(=O)N(C(C(=O)NC(CC)(C)C)c1ccc(O)cc1)Cc1cc cnc1 |
| InChI: | InChI=1/C24H28N6O4S/c1-4-24(2,3)28-22(33)19(15-7-9-16(31)10-8-15)30(13-14-6-5-11-27-12-14)23(34)20-17(25)18(21(26)32)29-35-20/h5-12,19,31H,4,13,25H2,1-3H3,(H2,26,32)(H,28,33)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=237.124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.592 g/mol | logS: -3.67699 | SlogP: 2.9752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0902523 | Sterimol/B1: 3.86519 | Sterimol/B2: 4.43439 | Sterimol/B3: 4.60701 | |||
| Sterimol/B4: 9.06081 | Sterimol/L: 18.6507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.722 | Positive charged surface: 482.039 | Negative charged surface: 224.682 | Volume: 447.75 | |||
| Hydrophobic surface: 410.241 | Hydrophilic surface: 296.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.