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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C26H28N4O3S/c1-17-8-10-20(11-9-17)25(33)30(22-12-13-22)15-24(32)29-26-28-21(16-34-26)14-23(31)27-18(2)19-6-4-3-5-7-19/h3-11,16,18,22H,12-15H2,1-2H3,(H,27,31)(H,28,29,32)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=199.187 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.601 g/mol | logS: -6.37475 | SlogP: 4.21019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044397 | Sterimol/B1: 1.969 | Sterimol/B2: 3.98802 | Sterimol/B3: 5.65447 | |||
| Sterimol/B4: 11.0112 | Sterimol/L: 21.9723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.349 | Positive charged surface: 484.361 | Negative charged surface: 330.988 | Volume: 454.625 | |||
| Hydrophobic surface: 648.109 | Hydrophilic surface: 167.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.