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| SMILES: | s1nc(C(=O)N)c(N)c1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)Cc1ccc nc1 |
| InChI: | InChI=1/C25H28N6O4S/c26-19-20(23(27)33)30-36-22(19)25(35)31(14-15-5-4-12-28-13-15)21(16-8-10-18(32)11-9-16)24(34)29-17-6-2-1-3-7-17/h4-5,8-13,17,21,32H,1-3,6-7,14,26H2,(H2,27,33)(H,29,34)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.603 g/mol | logS: -3.96473 | SlogP: 3.1193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124708 | Sterimol/B1: 3.13563 | Sterimol/B2: 3.58838 | Sterimol/B3: 4.97806 | |||
| Sterimol/B4: 11.4265 | Sterimol/L: 17.2957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.959 | Positive charged surface: 511.358 | Negative charged surface: 215.602 | Volume: 457.625 | |||
| Hydrophobic surface: 470.343 | Hydrophilic surface: 256.616 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.