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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CC[NH+](CC3)C)C)C(c2nc1NC(=O)c1 n(ccc1)C)C)C |
| InChI: | InChI=1/C27H39N5O3S/c1-16(25(35)32-13-11-30(4)12-14-32)18-8-9-27(3)15-20-22(17(2)21(27)23(18)33)28-26(36-20)29-24(34)19-7-6-10-31(19)5/h6-7,10,16-18,21,23,33H,8-9,11-15H2,1-5H3,(H,28,29,34)/p+1/t16-,17-,18-,21+,23-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.715 g/mol | logS: -3.62301 | SlogP: 2.13907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0804938 | Sterimol/B1: 2.1412 | Sterimol/B2: 3.77733 | Sterimol/B3: 6.34708 | |||
| Sterimol/B4: 8.09964 | Sterimol/L: 23.545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.328 | Positive charged surface: 611.226 | Negative charged surface: 210.103 | Volume: 506.375 | |||
| Hydrophobic surface: 590.638 | Hydrophilic surface: 230.69 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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