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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1Nc1ccccc 1)C)C |
| InChI: | InChI=1/C28H40N4O3S/c1-18(26(34)29-11-12-32-13-15-35-16-14-32)21-9-10-28(3)17-22-24(19(2)23(28)25(21)33)31-27(36-22)30-20-7-5-4-6-8-20/h4-8,18-19,21,23,25,33H,9-17H2,1-3H3,(H,29,34)(H,30,31)/p+1/t18-,19-,21-,23+,25-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.727 g/mol | logS: -5.03182 | SlogP: 2.60707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0497206 | Sterimol/B1: 2.16649 | Sterimol/B2: 3.55188 | Sterimol/B3: 5.29584 | |||
| Sterimol/B4: 7.19665 | Sterimol/L: 26.0998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.168 | Positive charged surface: 618.685 | Negative charged surface: 217.483 | Volume: 514.375 | |||
| Hydrophobic surface: 665.371 | Hydrophilic surface: 170.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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