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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NC3CC3)C)C(c2nc1NC(=O)c1ccc(cc1)C [NH+]1CCN(CC1)C)C)C |
| InChI: | InChI=1/C32H45N5O3S/c1-19(29(39)33-23-9-10-23)24-11-12-32(3)17-25-27(20(2)26(32)28(24)38)34-31(41-25)35-30(40)22-7-5-21(6-8-22)18-37-15-13-36(4)14-16-37/h5-8,19-20,23-24,26,28,38H,9-18H2,1-4H3,(H,33,39)(H,34,35,40)/p+1/t19-,20-,24-,26+,28-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.7 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 580.818 g/mol | logS: -5.66268 | SlogP: 2.95977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0216922 | Sterimol/B1: 3.72669 | Sterimol/B2: 3.925 | Sterimol/B3: 4.5614 | |||
| Sterimol/B4: 6.70403 | Sterimol/L: 27.8014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 945.771 | Positive charged surface: 703.94 | Negative charged surface: 241.831 | Volume: 580.25 | |||
| Hydrophobic surface: 708.944 | Hydrophilic surface: 236.827 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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