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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1-c1ccccc 1)C)C |
| InChI: | InChI=1/C28H39N3O3S/c1-18(26(33)29-11-12-31-13-15-34-16-14-31)21-9-10-28(3)17-22-24(19(2)23(28)25(21)32)30-27(35-22)20-7-5-4-6-8-20/h4-8,18-19,21,23,25,32H,9-17H2,1-3H3,(H,29,33)/p+1/t18-,19-,21-,23+,25-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.712 g/mol | logS: -5.49542 | SlogP: 2.53047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0516343 | Sterimol/B1: 2.0402 | Sterimol/B2: 4.50768 | Sterimol/B3: 4.80797 | |||
| Sterimol/B4: 7.02131 | Sterimol/L: 25.3086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.906 | Positive charged surface: 591.798 | Negative charged surface: 223.108 | Volume: 502.625 | |||
| Hydrophobic surface: 663.984 | Hydrophilic surface: 150.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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