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| SMILES: | s1cc(nc1C)C(=O)N1CCC(NC(=O)C2CC[NH2+]CC2)CC1C(=O)NC(Cc1ccccc 1)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)/p+1/t19-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.67 g/mol | logS: -3.49672 | SlogP: -0.27291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0675904 | Sterimol/B1: 3.16815 | Sterimol/B2: 3.17889 | Sterimol/B3: 4.49708 | |||
| Sterimol/B4: 12.0264 | Sterimol/L: 17.6327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.224 | Positive charged surface: 547.388 | Negative charged surface: 266.835 | Volume: 499.5 | |||
| Hydrophobic surface: 608.76 | Hydrophilic surface: 205.464 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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