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| SMILES: | s1cc(nc1C)C(=O)N1CCC(NC(=O)C2CCNCC2)CC1C(=O)NC(Cc1ccccc1)C(= O)N |
| InChI: | InChI=1/C26H34N6O4S/c1-16-29-21(15-37-16)26(36)32-12-9-19(30-24(34)18-7-10-28-11-8-18)14-22(32)25(35)31-20(23(27)33)13-17-5-3-2-4-6-17/h2-6,15,18-20,22,28H,7-14H2,1H3,(H2,27,33)(H,30,34)(H,31,35)/t19-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.662 g/mol | logS: -3.52111 | SlogP: 0.75329 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130938 | Sterimol/B1: 3.03579 | Sterimol/B2: 4.40411 | Sterimol/B3: 4.76785 | |||
| Sterimol/B4: 12.4842 | Sterimol/L: 15.9744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.732 | Positive charged surface: 537.016 | Negative charged surface: 268.716 | Volume: 490 | |||
| Hydrophobic surface: 635.047 | Hydrophilic surface: 170.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
